ChemicalBook--->CAS DataBase List--->121-92-6

121-92-6

121-92-6 Structure

121-92-6 Structure
IdentificationMore
[Name]

3-Nitrobenzoic acid
[CAS]

121-92-6
[Synonyms]

1-CARBOXY-3-NITROBENZENE
3-NITROBENZOIC ACID
3-NITRODRACYLIC ACID
3-NITROPHENYL METHANOIC ACID
LABOTEST-BB LT00795102
M-NITROBENZOIC ACID
NITROBENZOIC(3-) ACID
RARECHEM AL BO 0229
3-nitrobenzoic
3-nitro-benzoicaci
Benzoic acid, m-nitro-
Benzoicacid,3-nitro-
m-carboxynitrobenzene
Metanitrobenzoic acid
metanitrobenzoicacid
meta-nitrobenzoicacid
m-Nitrobenzenecarboxylic acid
m-nitrobenzenecarboxylicacid
m-nitro-benzoicaci
3-Nitrobenzoic acid/m-Nitrobenzoic acid
[EINECS(EC#)]

204-508-5
[Molecular Formula]

C7H5NO4
[MDL Number]

MFCD00007251
[Molecular Weight]

167.12
[MOL File]

121-92-6.mol
Chemical PropertiesBack Directory
[Appearance]

light yellow crystals
[Melting point ]

139-141 °C(lit.)
[Boiling point ]

295.67°C (rough estimate)
[bulk density]

700kg/m3
[density ]

1,494 g/cm3
[vapor density ]

5.76 (vs air)
[vapor pressure ]

0.005Pa at 25℃
[refractive index ]

1.6280 (estimate)
[Fp ]

190 °C
[storage temp. ]

no restrictions.
[solubility ]

water: soluble3g/L at 25°C
[form ]

Crystals or Powder
[pka]

3.47(at 25℃)
[color ]

Slightly green to light yellow
[PH]

3 (5g/l, H2O, 20℃)(aqueous suspension)
[PH Range]

3
[Stability:]

Stable. Combustible. Incompatible with strong oxidizing agents.
[Water Solubility ]

<0.01 g/100 mL at 18 ºC
[Merck ]

14,6589
[BRN ]

908644
[InChIKey]

AFPHTEQTJZKQAQ-UHFFFAOYSA-N
[LogP]

1.1 at 25℃
[CAS DataBase Reference]

121-92-6(CAS DataBase Reference)
[NIST Chemistry Reference]

Benzoic acid, 3-nitro-(121-92-6)
[EPA Substance Registry System]

121-92-6(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xn,Xi
[Risk Statements ]

R22:Harmful if swallowed.
R36/37:Irritating to eyes and respiratory system .
R33:Danger of cumulative effects.
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S24/25:Avoid contact with skin and eyes .
[WGK Germany ]

3
[RTECS ]

DH5000000
[Autoignition Temperature]

490 °C
[Hazard Note ]

Irritant
[TSCA ]

Yes
[HS Code ]

29163900
[Hazardous Substances Data]

121-92-6(Hazardous Substances Data)
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Benzoic acid-->3-Nitrotoluene-->Methyl benzoate
[Preparation Products]

3-Aminobenzoic acid-->2,5-BIS(3-NITROPHENYL)-1,3,4-OXADIAZOLE-->m-Nitrobenzoyl chloride-->2,3-Dihydro-3-(MethoxyphenylMethylene)-2-oxo-1H-indole-6-carboxylic acid Methyl ester-->3-(Dimethylamino)benzoic acid-->4,4'-Dinitrodiphenic acid-->3-AMINOBENZOYLMETHYLAMIDE-->3-NITROBENZHYDRAZIDE-->3-Nitropropiophenone-->Methyl 3-amino-5-bromobenzoate-->4-Iodo-3-nitrobenzoic acid-->3-Nitrobenzyl alcohol-->N-(2-methylphenyl)-3-nitrobenzamide
Hazard InformationBack Directory
[General Description]

Off white to yellowish-white crystals. Bitter taste. Melts in hot water.
[Reactivity Profile]

M-NITROBENZOIC ACID(121-92-6) is incompatible with strong oxidizers. M-NITROBENZOIC ACID(121-92-6) is also incompatible with strong bases. M-NITROBENZOIC ACID(121-92-6) may react with cyanides.
[Air & Water Reactions]

Insoluble in water.
[Fire Hazard]

Flash point data for this compound are not available but M-NITROBENZOIC ACID is probably combustible.
[Chemical Properties]

light yellow crystals
[Uses]

3-Nitrobenzoic acid was used to investigated the role of ozone as additional decomposition or finishing reagent in the degradation of o-, m- and p-nitobenzoic acids
[Application]

3-Nitrobenzoic acid is an intermediate of photosensitive materials, functional pigments and drugs. In the pharmaceutical industry, it is used to produce bile acid, acetic acid and so on.
m-nitrobenzoic acid is a reagent used in the coupling of allyl acetate to allylic, aliphatic and benzylic alcohols. It is also used as a chemoattractant against Pseudomonas strains.
[Preparation]

3-Nitrobenzoic acid is prepared by nitrating benzoic acid at low temperature. Approximately 20% of the 2-nitro isomer and 1.5% of the 4-nitro isomer are co-produced. The 3-nitrobenzoic acid can be purified by recrystallization of the sodium salt. The oxidation of 3-nitrobenzaldehyde, prepared by the controlled oxidation of benzaldehyde, gives a higher yield.
[Synthesis Reference(s)]

Organic Syntheses, Coll. Vol. 1, p. 391, 1941
The Journal of Organic Chemistry, 46, p. 3056, 1981 DOI: 10.1021/jo00328a013
[Flammability and Explosibility]

Nonflammable
[Purification Methods]

Crystallise the acid from *benzene, H2O, EtOH (charcoal), glacial acetic acid or MeOH/H2O. Dry and store it in a vacuum desiccator. The amide has m 143o (from H2O or *C6H6). [Beilstein 9 III 1489, 9 IV 1055.]
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

3-Nitrobenzoic acid(121-92-6).msds
Spectrum DetailBack Directory
[Spectrum Detail]

3-Nitrobenzoic acid(121-92-6)MS
3-Nitrobenzoic acid(121-92-6)1HNMR
3-Nitrobenzoic acid(121-92-6)13CNMR
3-Nitrobenzoic acid(121-92-6)IR1
3-Nitrobenzoic acid(121-92-6)IR2
3-Nitrobenzoic acid(121-92-6)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

3-Nitrobenzoic acid, 98%(121-92-6)
[Alfa Aesar]

3-Nitrobenzoic acid, 99%(121-92-6)
[Sigma Aldrich]

121-92-6(sigmaaldrich)
[TCI AMERICA]

3-Nitrobenzoic Acid,>99.0%(GC)(T)(121-92-6)
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