2-Bromo-4-tert-butylphenol

HCID 75147CAS 2198-66-5

기본 정보

표준 SMILES: CC(C)(C)c1ccc(O)c(Br)c1
InChIKey: FFRLMQPMGIMHHQ-UHFFFAOYSA-N
분자식: C10H13BrO
평균 분자량: 229.11 g/mol
단동위원소 질량: 228.01497714

이름 및 식별자

우선 이름: 2-Bromo-4-tert-butylphenol
IUPAC: 2-bromo-4-tert-butylphenol
영어명: 2-Bromo-4-tert-butylphenol
분자식: C10H13BrO
분자량: 229.11

이름 및 동의어

2-Bromo-4-tert-butylphenol2198-66-54-tert-Butyl-2-bromophenolPhenol, 2-bromo-4-(1,1-dimethylethyl)-DTXSID00176395EINECS 218-602-9AI3-17311NSC 2360RefChem:85744DTXCID1098886218-602-9FFRLMQPMGIMHHQ-UHFFFAOYSA-N

이름 더 보기

AKOS BBB/3742-Bromo-4-t-butylphenol2-Bromo-4-tert-butylphenol >2-broMo-4-(1,1-diMethylethyl)-

2-Bromo-4-(tert-butyl)phenolMFCD026828912-bromo-4-tert-butyl-phenol2-Bromo-4-tert-butyl phenolNSC-2360AKOS000319631CS-W002958NCI60_001902

데이터베이스 식별자

CAS: 2198-66-5
PubChem CID: 75147
DTXSID: DTXSID00176395
ChEMBL: CHEMBL2005775
UNII: N33U2YYQ5G
EC Number: 218-602-9
Nikkaji: J94.966C

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 150

물리화학적 성질

녹는점: 51 °C · 51°C(lit.)
끓는 점: 113 °C/9mmHg · 113°C/9mmHg(lit.)
밀도: 1.341 · 1.341±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
산도 계수 (pKa): 8.65 · 8.65±0.18(Predicted)
색상: 투명 무색
InChI: InChI=1S/C10H13BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
InChIKey: FFRLMQPMGIMHHQ-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(C(C)(C)C)C=C1Br

화학적 성질

White crystalline

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.