3-Bromo-4-methylbenzoic acid

HCID 82130CAS 7697-26-9

기본 정보

표준 SMILES: Cc1ccc(C(=O)O)cc1Br
InChIKey: ZFJOMUKPDWNRFI-UHFFFAOYSA-N
분자식: C8H7BrO2
평균 분자량: 215.04 g/mol
단동위원소 질량: 213.96294156

이름 및 식별자

우선 이름: 3-Bromo-4-methylbenzoic acid
IUPAC: 3-bromo-4-methylbenzoic acid
영어명: 3-Bromo-4-methylbenzoic acid
분자식: C8H7BrO2
분자량: 215.04

이름 및 동의어

3-Bromo-4-methylbenzoic acid7697-26-93-Bromo-p-toluic AcidR2RQS96EGBEINECS 231-712-1NSC-243715DTXSID60227751P-TOLUIC ACID, 3-BROMO-NSC 243715RefChem:93179DTXCID10150242ZFJOMUKPDWNRFI-UHFFFAOYSA-N

이름 더 보기

QVR CE D1AKOS BBB/2193-Bromo-4-methyL3-Bromo-4-methylbenz3-broMo-4-Methyl benzoate-Bromo-4-methylbenzoic acid4-methyl-3-bromobenzoic acid

3-Bromo-4-methylbenzoicacidBenzoic acid, 3-bromo-4-methyl-3-Bromo-4-Methyl-Benzoic AcidMFCD00002488bromo-p-toluic acidNSC243715bromo-para-toluic acidUNII-R2RQS96EGB

데이터베이스 식별자

CAS: 7697-26-9
PubChem CID: 82130
DTXSID: DTXSID60227751
UNII: R2RQS96EGB
EC Number: 231-712-1
Nikkaji: J266.742H

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 158

물리화학적 성질

녹는점: 200 · 200-202 °C (lit.) 200-204 °C
끓는 점: 329.8 · 329.8±30.0 °C(Predicted)
밀도: 1.599 · 1.599±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.98 · 3.98±0.10(Predicted)
물리적 상태: powder to crystal
색상: White to Light yellow to Light orange
수용성: 메탄올에 용해됩니다. 물에 불용성.
BRN: 1936510 · 1936510
InChI: 1S/C8H7BrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: ZFJOMUKPDWNRFI-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1Br)C(O)=O

화학적 성질

White to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (85.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (85.1%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29163990
risk_code: 22-36/37/38-37/38-36
hazard_code: Xn,Xi
safety_code: 26-37
포장분류: Ⅲ
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

용도3-Bromo-4-methylbenzoic acid has been used in the synthesis of biphenyl amides, 2-benzazepine-4-acetic acid derivative, as an analog of the potent, nonpeptide GPIIb/IIIa antagonist, O-spiro C-aryl glucosides. It is also used as catalytic agent and petrochemical additive.