2-(3-메틸-1,2,4-옥사디아졸-5-일)벤조산

2-(3-Methyl-1,2,4-oxadiazol-5-yl)benzoic acid

HCID 23146305

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 475105-77-2
표준 SMILES: Cc1noc(-c2ccccc2C(=O)O)n1
InChIKey: JHLHKCWPDVKWNS-UHFFFAOYSA-N
분자식: C10H8N2O3
평균 분자량: 204.18 g/mol
단동위원소 질량: 204.05349212

이름 및 식별자

우선 이름: 2-(3-Methyl-1,2,4-oxadiazol-5-yl)benzoic acid
IUPAC: 2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
현지명: 2-(3-메틸-1,2,4-옥사디아졸-5-일)벤조산
영어명: 2-(3-Methyl-1,2,4-oxadiazol-5-yl)benzoic acid
분자식: C10H8N2O3
분자량: 204.18

이름 및 동의어

2-(3-Methyl-1,2,4-oxadiazol-5-yl)benzoic acid475105-77-2DTXSID40630986RefChem:251635DTXCID50581738630-063-5MFCD08741426Benzoic acid,2-(3-methyl-1,2,4-oxadiazol-5-yl)-SCHEMBL1257626JHLHKCWPDVKWNS-UHFFFAOYSA-NAUA10577SBB093278

이름 더 보기

2-(3-메틸-1,2,4-옥사디아졸-5-일)벤조산5-(2-Carboxyphenyl)-3-methyl-1,2,4-oxadiazoleBenzoic acid, 2-(3-methyl-1,2,4-oxadiazol-5-yl)-

AKOS009279485PS-8136SY192576DB-070820EN300-87274G325342-(3-Methyl-1,2,4-oxadiazol-5-yl)benzoicacid2-(3-methyl-[1,2,4]oxadiazol-5-yl)-benzoic acid

데이터베이스 식별자

CAS: 475105-77-2
PubChem CID: 23146305
DTXSID: DTXSID40630986
EC Number: 630-063-5

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 76.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 247

물리화학적 성질

녹는점: 152 °C · 152 °C
물리적 상태: solid
InChI: 1S/C10H8N2O3/c1-6-11-9(15-12-6)7-4-2-3-5-8(7)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey: JHLHKCWPDVKWNS-UHFFFAOYSA-N
SMILES: Cc1noc(n1)-c2ccccc2C(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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.