CAS 445003-37-2 tert-Butyl 4-bromo-2-methylbenzoate (HCID 53432590)

기본 정보

CAS: 445003-37-2
표준 SMILES: Cc1cc(Br)ccc1C(=O)OC(C)(C)C
InChIKey: KKSOKTQAWHCIMG-UHFFFAOYSA-N
분자식: C12H15BrO2
평균 분자량: 271.15 g/mol
단동위원소 질량: 270.02554

이름 및 식별자

우선 이름: tert-Butyl 4-bromo-2-methylbenzoate
IUPAC: tert-butyl 4-bromo-2-methylbenzoate
현지명: TERT-부틸4-브로모-2-메틸벤조에이트
영어명: tert-Butyl 4-bromo-2-methylbenzoate
분자식: C12H15BrO2
분자량: 271.15

이름 및 동의어

TERT-BUTYL 4-BROMO-2-METHYLBENZOATE445003-37-2DTXSID90700587RefChem:383590DTXCID60651335841-804-9MFCD08703427tert-butyl 4-bromo-2-methyl-benzoate4-bromo-2-methyl-benzoic acid tert-butyl esterTERT-BUTYL4-BROMO-2-METHYLBENZOATESCHEMBL277358SCHEMBL1096335

이름 더 보기

TERT-부틸4-브로모-2-메틸벤조에이트

Benzoic acid, 4-bromo-2-methyl-, 1,1-dimethylethyl esterKKSOKTQAWHCIMG-UHFFFAOYSA-NVSA00337tert.butyl 4-bromo-2-methyl-benzoateAKOS013211239tert.-butyl 4-bromo-2-methyl-benzoateAS-62339SY125721

데이터베이스 식별자

CAS: 445003-37-2
PubChem CID: 53432590
DTXSID: DTXSID90700587
EC Number: 841-804-9

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 232

물리화학적 성질

끓는 점: 309.7 · 309.7±22.0 °C(Predicted)
밀도: 1.295 · 1.295±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
InChI: InChI=1S/C12H15BrO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h5-7H,1-4H3
InChIKey: KKSOKTQAWHCIMG-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C1=CC=C(Br)C=C1C

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 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.