4-Bromo-2-methylbenzoic acid

HCID 99570CAS 68837-59-2

기본 정보

표준 SMILES: Cc1cc(Br)ccc1C(=O)O
InChIKey: RVCJOGNLYVNRDN-UHFFFAOYSA-N
분자식: C8H7BrO2
평균 분자량: 215.04 g/mol
단동위원소 질량: 213.96294156

이름 및 식별자

우선 이름: 4-Bromo-2-methylbenzoic acid
IUPAC: 4-bromo-2-methylbenzoic acid
영어명: 4-Bromo-2-methylbenzoic acid
분자식: C8H7BrO2
분자량: 215.04

이름 및 동의어

4-Bromo-2-methylbenzoic acid68837-59-2Benzoic acid, 4-bromo-2-methyl-EINECS 272-437-7DTXSID40218940NSC 243710RefChem:98093DTXCID90141431272-437-7RVCJOGNLYVNRDN-UHFFFAOYSA-N2-methyl-4-bromobenzoic acid4-Bromo-o-toluic Acid

이름 더 보기

4-Bromo-2-methyLFluralaner-038RARECHEM AL BO 04554-Bromo-2-methylbenzFluralaner Impurity 584-Bromo-2-methylbenzoic5-Bromo-2-carboxytoluene4-Bromo-2-methylbenzoicaci4-Brom-2-methylbenzoic acid

4-BROMO-2-METHYL-BENZOIC ACIDMFCD00040905W689VK4N9Ymethyl 4-bromobenzoic acidCK2239NSC-243710AC-3341A1-00378

데이터베이스 식별자

CAS: 68837-59-2
PubChem CID: 99570
DTXSID: DTXSID40218940
UNII: W689VK4N9Y
EC Number: 272-437-7
Nikkaji: J267.414I

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: 180 · 180-184 °C
끓는 점: 310.1 · 310.1±30.0 °C(Predicted)
밀도: 1.599 · 1.599±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.63 · 3.63±0.25(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
수용성: 물에 불용성.
BRN: 2249816 · 2249816
InChI: InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: RVCJOGNLYVNRDN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Br)C=C1C

화학적 성질

White to brown crystal powde

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (85.4%): 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 48 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 (85.4%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29163990
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36/37/39-36
포장분류: Ⅲ
위험 등급: IRRITANT
위험 참고 사항: Harmful
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도A building block which is used in preparation of anthranilic acids possessing antibacterial activity. 4-bromo-2-methylbenzoic acid could be used to synthesis 4-chloro-3'-(2-cyclopentyl-1-oxoisoindolin-5-yl)biphenyl-3-carboxylic acid through Suzuki couplings[1].