ChemicalBook CAS DataBase List 121-92-6

121-92-6

Name	3-Nitrobenzoic acid
CAS	121-92-6
EINECS(EC#)	204-508-5
Molecular Formula	C7H5NO4
MDL Number	MFCD00007251
Molecular Weight	167.12
MOL File	121-92-6.mol

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

Chemical Properties

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
Henry's Law Constant	3.4×10³ mol/(m³Pa) at 25℃, Abraham and Jr. (2019)
InChI	1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
InChIKey	AFPHTEQTJZKQAQ-UHFFFAOYSA-N
SMILES	OC(=O)c1cccc(c1)[N+]([O-])=O
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 Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H319
Precautionary statements	P264-P280-P305+P351+P338-P337+P313
Hazard Codes	Xn,Xi
Risk Statements	R22:Harmful if swallowed. R36/37:Irritating to eyes and respiratory system . R33:Danger of cumulative effects. less more
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 . less more
WGK Germany	3
RTECS	DH5000000
Autoignition Temperature	490 °C
Hazard Note	Irritant
TSCA	Yes
REACH Registrations	Active
HS Code	29163900
Storage Class	11 - Combustible Solids
Hazard Classifications	Eye Irrit. 2
Hazardous Substances Data	121-92-6(Hazardous Substances Data)

Raw materials And Preparation Products

Hazard Information

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)

Spectrum Detail

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