벤조티아졸티올,2-메틸-

2-(Methylthio)benzothiazole

HCID 11989

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 31621-01-9
표준 SMILES: CSc1nc2ccccc2s1
InChIKey: UTBVIMLZIRIFFR-UHFFFAOYSA-N
분자식: C8H7NS2
평균 분자량: 181.3 g/mol
단동위원소 질량: 181.00199157

이름 및 식별자

우선 이름: 2-(Methylthio)benzothiazole
IUPAC: 2-methylsulfanyl-1,3-benzothiazole
현지명: 벤조티아졸티올,2-메틸-
영어명: Benzothiazolethiol,2-methyl-
분자식: C8H7NS2
분자량: 0

이름 및 동의어

2-(Methylthio)benzothiazole615-22-52-methylsulfanyl-1,3-benzothiazole2-(Methylmercapto)benzothiazoleBenzothiazole, 2-(methylthio)-DTXSID70274236NSC-5352NSC-410462748L341KYRefChem:461429DTXCID6020355210-417-1

이름 더 보기

벤조티아졸티올,2-메틸-Usaf ek-40082-methyl-benzothiazolethio2-methyl-BenzothiazolethiolBenzothiazolethiol,2-methyl-mercapto-2-methyl-benzothiazolmercapto-2-methyl-BenzothiazoleBenzothiazole,mercapto-2-methyl-

2-Methylmercaptobenzothiazole2-(Methylthio)benzo[d]thiazole2-METHYLTHIOBENZOTHIAZOLE2-(Methylsulfanyl)-1,3-benzothiazoleMethylcaptax2-methylthio-1,3-benzothiazoleMFCD000057842-(methylthio)-1,3-benzothiazole

데이터베이스 식별자

CAS: 31621-01-9、615-22-5、64036-43-7
PubChem CID: 11989
DTXSID: DTXSID70274236
ChEMBL: CHEMBL1303065
ChEBI: CHEBI:1217
UNII: 2748L341KY
EC Number: 210-417-1
Nikkaji: J37.327C

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 66.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 140

실험 및 물리화학적 성질

Vapor Pressure0.00026 [mmHg]

Physical DescriptionYellow liquid with an unpleasant odor; [Acros Organics MSDS]

Kovats Retention Index · 3건

1589；272.73；273.74

1607.1

2422；2422；2422；2422

Collision Cross Section · 2건

132.0 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID70274236]

131.32 Å² [M+H]+

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 6.7% (3 of 45) of reports.

Warning

H315 (93.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (93.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (91.1%): 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)

Aggregated GHS information provided per 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 3 of 45 reports by companies.；There are 5 notifications provided by 42 of 45 reports by companies with hazard statement code(s).；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.