4-브로모-3-메틸페놀

4-Bromo-m-cresol

HCID 72857CAS 14472-14-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(O)ccc1Br
InChIKey: GPOQODYGMUTOQL-UHFFFAOYSA-N
분자식: C7H7BrO
평균 분자량: 187.03 g/mol
단동위원소 질량: 185.96802694

이름 및 식별자

우선 이름: 4-Bromo-m-cresol
IUPAC: 4-bromo-3-methylphenol
현지명: 4-브로모-3-메틸페놀
영어명: 4-Bromo-3-methylphenol
분자식: C7H7BrO
분자량: 187.03

이름 및 동의어

4-Bromo-3-methylphenol14472-14-14-Bromo-m-cresolEINECS 238-464-3DTXSID80162791RefChem:520381DTXCID6085282238-464-34-bromo-3-methyl-phenolPhenol, 4-bromo-3-methyl-MFCD000797234-bromo-5-methyl-phenol

이름 더 보기

4-브로모-3-메틸페놀AURORA 4271AKOS BBS-000081104-Bromo-3-methylphenol >4-Bromo-3-methylphenol,98%4-BroMo-3-Methylphenol 98%4-BROMO-3-METHYLPHENOLBRO7H7C4-Bromo-3-methylphenol,4-Bromo-m-cresol

m-Cresol, 4-bromo-4-bromo-3-methyl phenol4-Bromo-3-methylphenol #9KTP3W6RV2SCHEMBL49999SCHEMBL5009363SCHEMBL6633194SCHEMBL6633211

데이터베이스 식별자

CAS: 14472-14-1
PubChem CID: 72857
DTXSID: DTXSID80162791
UNII: 9KTP3W6RV2
EC Number: 238-464-3
Nikkaji: J217.029I

물성

구조 계산 물성

XLogP: 2
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 94.9

물리화학적 성질

녹는점: 59 · 59-61 °C (lit.)
끓는 점: 142 · 142-145 °C/23 mmHg (lit.)
밀도: 1.3839 · 1.3839 (rough estimate)
굴절률: 1.5772 · 1.5772 (estimate)
인화점: 142 · 142-145°C/23mm
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 결정질 분말 또는 덩어리
산도 계수 (pKa): 9.51 · 9.51±0.18(Predicted)
색상: 흰색에서 황백색까지
BRN: 1859122 · 1859122
InChI: InChI=1S/C7H7BrO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
InChIKey: GPOQODYGMUTOQL-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(Br)C(C)=C1

화학적 성질

white to off-white crystalline powder or chunks

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 46 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29081990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
포장분류: III
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4-Bromo-3-methylphenol may be used in the synthesis of bromo[2-methyl-4-[2-(t-butyldimethylsilyloxy)ethyloxy]phenyl]bis(triphenylphopshine)nickel(II) (protected alcohol-functionalized initiator) and bromo-[2-methyl-4-[6-(t-butyldimethylsilyloxy)hexyloxy]phenyl] bis(triphenylphosphine) nickel.

일반 설명4-Bromo-3-methylphenol is a brominated phenol. It participates in the total synthesis of 3-methylcalix[4]arene.