5-(클로로메탄)-3-페닐-1,2,4-옥사디아졸

5-(Chloromethyl)-3-phenyl-1,2,4-oxadiazole

HCID 966714

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1822-94-2
표준 SMILES: ClCc1nc(-c2ccccc2)no1
InChIKey: XMSYUUPMPGDIOE-UHFFFAOYSA-N
분자식: C9H7ClN2O
평균 분자량: 194.62 g/mol
단동위원소 질량: 194.02469052

이름 및 식별자

우선 이름: 5-(Chloromethyl)-3-phenyl-1,2,4-oxadiazole
IUPAC: 5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole
현지명: 5-(클로로메탄)-3-페닐-1,2,4-옥사디아졸
영어명: 5-(Chloromethyl)-3-phenyl-1,2,4-oxadiazole
분자식: C9H7ClN2O
분자량: 194.62

이름 및 동의어

5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole1822-94-2DTXSID20359502RefChem:300362DTXCID60310556842-889-55-Chloromethyl-3-phenyl-[1,2,4]oxadiazoleMFCD005127861,2,4-OXADIAZOLE, 5-(CHLOROMETHYL)-3-PHENYL-5-chloromethyl-3-phenyl-1,2,4-oxadiazole3-Phenyl-5-chloromethyl-1,2,4-oxadiazoleSCHEMBL655414

이름 더 보기

5-(클로로메탄)-3-페닐-1,2,4-옥사디아졸AKOS BB-7023CHEMBRDG-BB 40175875-Chloromethyl-3-phenyl-[1,2,4]oxadiazole, CAS 1822-94-25-(chloromethyl)-3-phenyl-1,2,4-oxadiazole(SALTDATA: FREE)

orb3022491TPL0583ALBB-023880STR07632SBB078726STK321544AKOS0001175075-Chloromethyl-3-(4-fluoro-phenyl)-

데이터베이스 식별자

CAS: 1822-94-2
PubChem CID: 966714
DTXSID: DTXSID20359502
EC Number: 842-889-5
Nikkaji: J1.492.499J

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 38.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 162

물리화학적 성질

녹는점: 42 °C · 42 °C
끓는 점: 142 °C · 142 °C
밀도: 1.283 · 1.283
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -2 · -2+-.0.32(Predicted)
InChI: InChI=1S/C9H7ClN2O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: XMSYUUPMPGDIOE-UHFFFAOYSA-N
SMILES: O1C(CCl)=NC(C2=CC=CC=C2)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.