1,3-Benzothiazole-2-carbaldehyde

HCID 241608CAS 6639-57-2

기본 정보

표준 SMILES: O=Cc1nc2ccccc2s1
InChIKey: RHKPJTFLRQNNGJ-UHFFFAOYSA-N
분자식: C8H5NOS
평균 분자량: 163.2 g/mol
단동위원소 질량: 163.00918478

이름 및 식별자

우선 이름: 1,3-Benzothiazole-2-carbaldehyde
IUPAC: 1,3-benzothiazole-2-carbaldehyde
영어명: Benzothiazole-2-carboxaldehyde
분자식: C8H5NOS
분자량: 163.2

이름 및 동의어

1,3-Benzothiazole-2-carbaldehyde6639-57-2Benzothiazole-2-carbaldehyde2-FormylbenzothiazoleN9ES1SF5P41,3-Benzothiazole-2-carboxaldehydeNSC 49210NSC-49210UNII-N9ES1SF5P4DTXSID30216612BENZO(D)THIAZOLE-2-CARBOXALDEHYDERefChem:72481

이름 더 보기

RARECHEM AM LA 00332-Formyl-1,3-benzothiazole2-BenzothiazolecarbaldehydeBenzothiazole-2-carboxaldehyde 97%

DTXCID60139103624-962-1RHKPJTFLRQNNGJ-UHFFFAOYSA-NBenzothiazole-2-carboxaldehyde2-Benzothiazolecarboxaldehydebenzo[d]thiazole-2-carbaldehydeMFCD00526215NSC49210

데이터베이스 식별자

CAS: 6639-57-2
PubChem CID: 241608
DTXSID: DTXSID30216612
UNII: N9ES1SF5P4
EC Number: 624-962-1
Nikkaji: J101.489G

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 58.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 162

물리화학적 성질

녹는점: 72 · 72-76 °C
끓는 점: 305.7 · 305.7±25.0 °C(Predicted)
밀도: 1.384 · 1.384±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: 고체
산도 계수 (pKa): -1.12 · -1.12±0.10(Predicted)
색상: 밝은 노란색에서 노란색까지
InChI: 1S/C8H5NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-5H
InChIKey: RHKPJTFLRQNNGJ-UHFFFAOYSA-N
SMILES: O=Cc1nc2ccccc2s1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (84.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.