2-Methylbenzoic acid

HCID 8373

Basic information

CAS
118-90-1
Standard SMILES
Cc1ccccc1C(=O)O
InChIKey
ZWLPBLYKEWSWPD-UHFFFAOYSA-N
Molecular formula
C8H8O2
Average molar mass
136.15 g/mol
Monoisotopic mass
136.0524295

Overview

O-toluic acid appears as pale yellow crystals or off-white flaky solid. (NTP, 1992)

Names & identifiers

Preferred name
2-Methylbenzoic acid
IUPAC
2-methylbenzoic acid
English name
o-Toluic acid
Molecular formula
C8H8O2
Molecular weight
136.14792

Names & synonyms

O-TOLUIC ACID2-Methylbenzoic acid118-90-1o-Toluylic acid2-Toluic acido-Methylbenzoic acidOrthotoluic acidBenzoic acid, 2-methyl-DTXSID6026161DTXCID0061619NR3033Y0UNSC-2193
Show more names
CHEBI:36632RefChem:6079204-284-9Toluic acidBenzoic acid, methyl-2-Methyl-Benzoic Acid2-BenzoateO-Toluylate

Database identifiers

CAS
118-90-1、25567-10-6
PubChem CID
8373
DTXSID
DTXSID6026161
ChEMBL
CHEMBL114957
ChEBI
CHEBI:36632
UNII
9NR3033Y0U
EC Number
204-284-9、247-107-0
Nikkaji
J10.074I

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
10

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Organic Acids
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP · 2 items

2.46

2.18

Density1.062 at 239 °F (NTP, 1992) - Denser than water; will sink
Solubility · 2 items

less than 1 mg/mL at 66 °F (NTP, 1992)

1.18 mg/mL at 25 °C

Boiling Point496 to 498 °F at 760 mmHg (NTP, 1992)

Physicochemical properties

Melting point
103.7 °C · 103.7 °C
Boiling point
259 °C · 259 °C
Density
1.151 · 1.151±0.06 g/cm3(Predicted)
pka
3.95 · 3.95±0.25(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 25.3% (40 of 158) of reports.

Warning

H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 158 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Benzoic acid, 2-methyl-

Status: Active Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24928

2-Methylbenzoic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. Fine dust dispensed in air in sufficient concentrations, and in the presence of an ignition source is a potential dust explosion hazard. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound include irritation of the skin and eyes.
Hazards SummaryCauses rigidity or spasticity in intraperitoneal lethal-dose studies of mice (LD50 = 422 mg/kg); [RTECS] A skin and eye irritant; [NTP] A skin and strong eye irritant; [Alfa Aesar MSDS]
Reactive GroupAcids, Carboxylic

Safety & protection

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (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, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol 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 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is stored, weighed and diluted, wear an 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)

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

Uses · 2 items

Used as a bacteriostat; [NTP]

Using Disinfectants or Biocides [Category: Clean]

General Manufacturing Information · 2 items

Benzoic acid, 2-methyl-: ACTIVE

Benzoic acid, methyl-: INACTIVE

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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
山东泰诚生物科技有限公司18769832557 18769832557 · [email protected]

Related reactions

162 records

Compound notes

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