4-(클로로설포닐)-벤조산메틸에스테르

Methyl 4-(Chlorosulfonyl)benzoate

HCID 4738388CAS 69812-51-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc(S(=O)(=O)Cl)cc1
InChIKey: MOFQDKOKODUZPK-UHFFFAOYSA-N
분자식: C8H7ClO4S
평균 분자량: 234.66 g/mol
단동위원소 질량: 233.9753576

이름 및 식별자

우선 이름: Methyl 4-(Chlorosulfonyl)benzoate
IUPAC: methyl 4-chlorosulfonylbenzoate
현지명: 4-(클로로설포닐)-벤조산메틸에스테르
영어명: 4-(Chlorosulfonyl)-benzoic acid methyl ester
분자식: C8H7ClO4S
분자량: 234.66

이름 및 동의어

Methyl 4-(Chlorosulfonyl)benzoate69812-51-7DTXSID40406204RefChem:816018DTXCID50357056822-349-5methyl 4-chlorosulfonylbenzoate4-Chlorosulfonyl-benzoic acid methyl ester4-Chlorosulfonylbenzoic acid methyl ester4-(CHLOROSULFONYL)-BENZOIC ACID METHYL ESTERMFCD00627554BENZOIC ACID, 4-(CHLOROSULFONYL)-, METHYL ESTER

이름 더 보기

4-(클로로설포닐)-벤조산메틸에스테르Methyl p-(chlorosulfonyl)benzoate4-Carbomethoxybenzenesulfonyl chloridep-(Carbomethoxy)benzenesulfonyl chloride4-(Methoxycarbonyl)benzenesulfonyl chlorideMETHYL 4-(CHLOROSULFONYL)BENZOATE(RS20013285)methyl 4-(chlorosulfonyl)benzoate(SALTDATA: FREE)Benzoic acid, 4-(chlorosulfonyl)-, methyl ester (9CI)

4-chlorosulfonyl benzoic acid methyl estermethyl4-chlorosulfonylbenzoateSCHEMBL118882MOFQDKOKODUZPK-UHFFFAOYSA-N4-chlorosulfonyl benzoic acid methy4-carbomethoxyphenylsulfonyl chlorideSBB0815994-carbomethoxy-phenylsulfonyl chloride

데이터베이스 식별자

CAS: 69812-51-7
PubChem CID: 4738388
DTXSID: DTXSID40406204
EC Number: 822-349-5
Nikkaji: J461.276K

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 68.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 298

물리화학적 성질

녹는점: 72 · 72-73℃
끓는 점: 126 °C · 126 °C(Press: 0.05 Torr)
밀도: 1.431 · 1.431
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 고체
색상: Faint to light orange
InChI: InChI=1S/C8H7ClO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3
InChIKey: MOFQDKOKODUZPK-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(S(Cl)(=O)=O)C=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.