CAS 65868-63-5 Tert-butyl 6-bromohexanoate (HCID 11550568)

기본 정보

CAS: 65868-63-5
표준 SMILES: CC(C)(C)OC(=O)CCCCCBr
InChIKey: PSELCIMQRLODQE-UHFFFAOYSA-N
분자식: C10H19BrO2
평균 분자량: 251.16 g/mol
단동위원소 질량: 250.05684195

이름 및 식별자

우선 이름: Tert-butyl 6-bromohexanoate
IUPAC: tert-butyl 6-bromohexanoate
영어명: Hexanoic acid, 6-bromo-, 1,1-dimethylethyl ester
분자식: C10H19BrO2
분자량: 251.16

이름 및 동의어

Tert-butyl 6-bromohexanoate65868-63-5DTXSID40468428RefChem:383695DTXCID30419247835-637-0MFCD00457120t-butyl 6-bromohexanoate6-bromohexanoic acid tert-butyl esterHexanoic acid, 6-bromo-, 1,1-dimethylethyl estert-butyl-6-bromohexanoateTert-butyl6-bromohexanoate

이름 더 보기

ert-butyl6-bromohexanoate6-Bromo-Hexanoic acid 1,1-dimethylethyl estertert-Butyl 6-bromohexanoate , tert-Butyl 6-bromohexanoate

SCHEMBL719265orb3135569PSELCIMQRLODQE-UHFFFAOYSA-NQCA868636-bromohexanoic acid-tert-butyl esterAKOS0160333036-Bromo-hexanoic acid tert-butyl esters11937

데이터베이스 식별자

CAS: 65868-63-5
PubChem CID: 11550568
DTXSID: DTXSID40468428
EC Number: 835-637-0
Nikkaji: J1.476.661H

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 7
무거운 원자 수: 13
형식 전하: 0
복잡도: 149

물리화학적 성질

끓는 점: 256.3 · 256.3±23.0 °C(Predicted)
밀도: 1.194 · 1.194±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
InChI: InChI=1S/C10H19BrO2/c1-10(2,3)13-9(12)7-5-4-6-8-11/h4-8H2,1-3H3
InChIKey: PSELCIMQRLODQE-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CCCCCBr

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.