5-브로모-2-메틸벤조산

5-Bromo-2-methylbenzoic acid

HCID 346004CAS 79669-49-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccc(Br)cc1C(=O)O
InChIKey: SEENCYZQHCUTSB-UHFFFAOYSA-N
분자식: C8H7BrO2
평균 분자량: 215.04 g/mol
단동위원소 질량: 213.96294156

이름 및 식별자

우선 이름: 5-Bromo-2-methylbenzoic acid
IUPAC: 5-bromo-2-methylbenzoic acid
현지명: 5-브로모-2-메틸벤조산
영어명: 5-Bromo-2-methylbenzoic acid
분자식: C8H7BrO2
분자량: 215.04

이름 및 동의어

5-Bromo-2-methylbenzoic acidDTXSID50323433RefChem:533349DTXCID90274551628-605-079669-49-12-Methyl-5-bromobenzoic acid5-Bromo-o-toluic Acid5-Bromo-2-methyl-benzoic acidMFCD00267350Benzoic acid, 5-bromo-2-methyl-3-bromo-6-methylbenzoic acid

이름 더 보기

5-브로모-2-메틸벤조산5-Bromo-o-toluicacid(COOH=1)5-Bromo-2-methylbenzoic acid 97%5-BROMO-2-METHYLBENZOIC ACID,98%5-Bromo-2-methylbenzoic Acid >5-Bromo-2-methylbenzoic acid ,97%5 - BROMO - 2 - METHYL BENZEIC ACID

AKOS005256248CS-W019672PS-7950B3050Z12555269185-Bromo-2-methyl benzoic acidBCP08460NSC403996

데이터베이스 식별자

CAS: 79669-49-1
PubChem CID: 346004
DTXSID: DTXSID50323433
EC Number: 628-605-0
Nikkaji: J1.245.203I

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: 167 · 167-171°C
끓는 점: 319.4 · 319.4±30.0 °C(Predicted)
밀도: 1.599 · 1.599±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.48 · 3.48±0.25(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: SEENCYZQHCUTSB-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Br)=CC=C1C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (93%): 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 43 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. 4 (93%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29163990
risk_code: 22-36/37/38
hazard_code: Xi,Xn
safety_code: 26
포장분류: Ⅲ
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 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

용도2-Methyl-5-bromobenzoic acid is used in organic synthesis and pharmaceutical intermediates. It is used in the synthesis of 5-bromo-2-methyl-N-(quinolin-8-yl)benzamide, (5-Bromo-2-methylphenyl)(thiophen-2-yl)-methanone and 2-(5-bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene.