2-Methyl-3-nitrobenzoic acid

HCID 16096

Basic information

CAS
1975-50-4
Standard SMILES
Cc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIKey
YPQAFWHSMWWPLX-UHFFFAOYSA-N
Molecular formula
C8H7NO4
Average molar mass
181.15 g/mol
Monoisotopic mass
181.0375077

Overview

2-methyl-3-nitrobenzoic acid appears as fine needles or light beige powder. (NTP, 1992)

Names & identifiers

Preferred name
2-Methyl-3-nitrobenzoic acid
IUPAC
2-methyl-3-nitrobenzoic acid
English name
2-Methyl-3-nitrobenzoic acid
Molecular formula
C8H7NO4
Molecular weight
181.15

Names & synonyms

2-METHYL-3-NITROBENZOIC ACID1975-50-43-Nitro-o-toluic acidBenzoic acid, 2-methyl-3-nitro-3-nitro-2-methylbenzoic acidDTXSID7025637EINECS 217-826-40SI17D349BDTXCID405637METHYL-3-NITROBENZOIC ACID, 2-RefChem:475383o-Toluic acid, 3-nitro-
Show more names
AKOS BB-95423-Nitro-2-Toluic AcidLenalidomide Impurity 263-nitro-2-Methyl benzoate2-methyl-3-nitro-benzoicaci2-methyl-3-nitrobenzic acid
BENZOIC ACID, 2-METHYL-3-NITRO217-826-4MFCD000071602-methyl-3-nitro-benzoic acid3-Nitro-2-methyl benzoic acidLenalidomide Impurity 422-Methyl-3-nitrobenzoicacidUNII-0SI17D349B

Database identifiers

CAS
1975-50-4
PubChem CID
16096
DTXSID
DTXSID7025637
ChEMBL
CHEMBL1487536
UNII
0SI17D349B
EC Number
217-826-4
Nikkaji
J199.793I

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
83.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
13

Experimental & physicochemical properties

LogP2.16
Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Melting Point360 to 363 °F (NTP, 1992)
Physical Description2-methyl-3-nitrobenzoic acid appears as fine needles or light beige powder. (NTP, 1992)

Physicochemical properties

Melting point
182 · 182-184 °C (lit.)
Boiling point
314.24 °C · 314.24°C (rough estimate)
Density
1.4283 · 1.4283 (rough estimate)
refractive index
1.5468 · 1.5468 (estimate)
storage temp.
Sealed in dry,Room Temperature
form
powder to crystal

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzoic acid, 2-methyl-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelPoison
Fire HazardsFlash point data for this chemical is not available. It is probably combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Reactive GroupAcids, Carboxylic
Reactivity Profile · 1 item

2-METHYL-3-NITROBENZOIC ACID is a nitrated carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry.

Safety & protection

Fire FightingFires involving this compound can be controlled with a dry chemical, carbon dioxide, or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 item

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
hs_code
29163900
risk_code
36/37/38-20/21/22
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2-methyl-3-nitro-: INACTIVE
Applications · 3 items

Uses3-Nitro-o-toluic Acid, is a building block used for the synthesis of various compounds. It is an intermediate for the synthesis of 4-(Piperazin-1-ylmethyl)-N1-arylsulfonyl indole derivatives as 5-HT6 receptor ligands.

Uses2-Methyl-3-nitrobenzoic acid was used as starting reagent in the synthesis of methyl 2-methyl-3-nitrobenzoate and 2,3-unsubstituted indoles.

General DescriptionFine needles or light beige powder.

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
杭州久锡化工有限公司0571-87225286 18966162194 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

96 records

Compound notes

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