2-Methylbenzoic acid

HCID 8373CAS 118-90-1

기본 정보

표준 SMILES
Cc1ccccc1C(=O)O
InChIKey
ZWLPBLYKEWSWPD-UHFFFAOYSA-N
분자식
C8H8O2
평균 분자량
136.15 g/mol
단동위원소 질량
136.0524295

개요

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

이름 및 식별자

우선 이름
2-Methylbenzoic acid
IUPAC
2-methylbenzoic acid
영어명
o-Toluic acid
분자식
C8H8O2
분자량
136.14792

이름 및 동의어

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
2.5
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
1
무거운 원자 수
10

실험 및 물리화학적 성질

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

2.46

2.18

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

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)

물리화학적 성질

녹는점
103.7 °C · 103.7 °C
끓는 점
259 °C · 259 °C
밀도
1.151 · 1.151±0.06 g/cm3(Predicted)
산도 계수 (pKa)
3.95 · 3.95±0.25(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 3건

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

안전 및 보호

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 · 1건

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 · 1건

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) · 1건

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)

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

Uses · 2건

Used as a bacteriostat; [NTP]

Using Disinfectants or Biocides [Category: Clean]

General Manufacturing Information · 2건

Benzoic acid, 2-methyl-: ACTIVE

Benzoic acid, methyl-: INACTIVE

공급사50 곳

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