S-(3-클로로-2-메틸-3-옥소프로필)에탄티오에이트

Ethanethioic acid, S-(3-chloro-2-methyl-3-oxopropyl) ester

HCID 103458

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 64805-64-7
표준 SMILES: CC(=O)SCC(C)C(=O)Cl
InChIKey: LUDPWTHDXSOXDX-UHFFFAOYSA-N
분자식: C6H9ClO2S
평균 분자량: 180.65 g/mol
단동위원소 질량: 180.00117821

이름 및 식별자

우선 이름: Ethanethioic acid, S-(3-chloro-2-methyl-3-oxopropyl) ester
IUPAC: S-(3-chloro-2-methyl-3-oxopropyl) ethanethioate
현지명: S-(3-클로로-2-메틸-3-옥소프로필)에탄티오에이트
영어명: S-(3-chloro-2-methyl-3-oxopropyl) ethanethioate
분자식: C6H9ClO2S
분자량: 180.65

이름 및 동의어

S-(3-Chloro-2-methyl-3-oxopropyl) ethanethioate2-Methyl-3-(acetylthio)propionyl chlorideEINECS 265-242-3EINECS 274-580-0Ethanethioic acid, S-(3-chloro-2-methyl-3-oxopropyl) esterDTXSID50886699S-(3-Chloro-2-methyl-3-oxopropyl) (1)ethanethioateRefChem:138187DTXCID201007928265-242-364805-64-7Milnacipran Impurity 4

이름 더 보기

S-(3-클로로-2-메틸-3-옥소프로필)에탄티오에이트3-ACETYLSULFUR-2-METHYLPROPIONYL CHLORIDE(3-chloro-2-methyl-3-oxopropyl) ethanethioateThioacetic acid S-(2-chloroformylpropyl) esterEthanethioic acid S-(3-chloro-2-methyl-3-oxopropyl)esterethanethioic acid, s-(3-chloro-2-methyl-3-oxopropyl)ester

ethanethioic acid S-(3-chloro-2-methyl-3-oxopropyl) ester3-Acetylthio-2-methylpropanoic acid chlorideSCHEMBL5295104b-(acetylthio)isobutyryl chlorideAKOS0062910693-acetylthio-2-methylpropanoyl chloride3-acetylthio-2-methylpropionyl chloride3-acetylthio -2-methylpropanoyl chloride

데이터베이스 식별자

CAS: 64805-64-7
PubChem CID: 103458
DTXSID: DTXSID50886699
EC Number: 265-242-3
Nikkaji: J106.075I

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 59.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: 0
복잡도: 147

물리화학적 성질

끓는 점: 229.1 · 229.1±23.0 °C(Predicted)
밀도: 1.224 · 1.224±0.06 g/cm3(Predicted)
EPA: Ethanethioic acid, S-(3-chloro-2-methyl-3-oxopropyl) ester (64805-64-7)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P332+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.