2-Bromo-4-methylbenzoic acid

HCID 226292

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 7697-27-0
표준 SMILES: Cc1ccc(C(=O)O)c(Br)c1
InChIKey: ZZYYOHPHSYCHQG-UHFFFAOYSA-N
분자식: C8H7BrO2
평균 분자량: 215.04 g/mol
단동위원소 질량: 213.96294

이름 및 식별자

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

이름 및 동의어

2-Bromo-4-methylbenzoic acid7697-27-0DTXSID90280374RefChem:85737DTXCID90231528630-124-62-bromo-4-methyl-benzoic acidMFCD00045797Benzoic acid, 2-bromo-4-methyl-2-Bromo-4-methylbenzoicAcidNSC166292-BROMO-4-METHYL BENZOIC ACID

이름 더 보기

RARECHEM AL BE 09162-Bromo-p-toluic Acid3-Bromo-4-carboxytoluene4-METHYL-2-BROMOBENZOIC ACID2-Bromo-4-methylbenzoic Acid >2-Bromo-4-methylbenzoic acid 97%2-BroMo-4-Methylbenzoic Acid, 97+%2- Bromo 4- Methyl Benzoic Acid - BMBA

SCHEMBL211284SCHEMBL29775265CL8026NSC 16629NSC-16629SBB0176162-Bromo-4-methylbenzoic acid, 97%AKOS005258982

데이터베이스 식별자

CAS: 7697-27-0
PubChem CID: 226292
DTXSID: DTXSID90280374
EC Number: 630-124-6
Nikkaji: J916.425A

물성

구조 계산 물성

XLogP: 3.5
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: 143 · 143-147 °C (lit.)
끓는 점: 320.5 · 320.5±30.0 °C(Predicted)
밀도: 1.599 · 1.599±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.02 · 3.02±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C8H7BrO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChIKey: ZZYYOHPHSYCHQG-UHFFFAOYSA-N
SMILES: Cc1ccc(C(O)=O)c(Br)c1

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Bromo-4-methylbenzoic acid may be used to synthesize:4′-hydroxy-5:6′-dimethyldibenzo-α-pyrone2-bromo-4-methylbenzophenone7-hydroxy-5′-methyl-6-n-hexyl-3:4-benzocoumarin2-(trimethylsilyl)ethyl 2-bromo-4-methylbenzoate

일반 설명2-Bromo-4-methylbenzoic acid can be prepared from 2-bromo-4-methylbenzonitrile via hydrolysis.