2-메틸-5-페닐벤족사졸

Benzoxazole, 2-methyl-5-phenyl-

HCID 112786

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 61931-68-8
표준 SMILES: Cc1nc2cc(-c3ccccc3)ccc2o1
InChIKey: CHZDPBVCBBQQRP-UHFFFAOYSA-N
분자식: C14H11NO
평균 분자량: 209.24 g/mol
단동위원소 질량: 209.08406397

이름 및 식별자

우선 이름: Benzoxazole, 2-methyl-5-phenyl-
IUPAC: 2-methyl-5-phenyl-1,3-benzoxazole
현지명: 2-메틸-5-페닐벤족사졸
영어명: 2-Methyl-5-phenylbenzoxazole
분자식: C14H11NO
분자량: 209.24

이름 및 동의어

2-Methyl-5-phenylbenzoxazole61931-68-8Benzoxazole, 2-methyl-5-phenyl-EINECS 263-330-6DTXSID6069531RefChem:566389DTXCID9043194263-330-62-Methyl-5-phenylbenzo[d]oxazole2-Methyl-5-phenyl-1,3-benzoxazoleMFCD000057722-methyl-5-phenyl benzoxazole

이름 더 보기

2-메틸-5-페닐벤족사졸AKOS BBS-000063412-Methyl-5-phenylbenzoazole2-Methyl-5-phenybenzoxazole2-methyl-5-phenyl-benzoxazol5-Phenyl-2-methylbenzoxazole2-Methyl-5-phenylbenzoxazole,97%

MLS0000529922-methyl-5-phenylbenzooxazole2-Methyl-5-phenyl-benzoxazoleSCHEMBL1634416CHEMBL1612963SCHEMBL30612644HMS2386E222-Methyl-5-phenylbenzoxazole, 97%

데이터베이스 식별자

CAS: 61931-68-8
PubChem CID: 112786
DTXSID: DTXSID6069531
ChEMBL: CHEMBL1612963
EC Number: 263-330-6
Nikkaji: J36.852K

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 26 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 237

물리화학적 성질

녹는점: 60 · 60-64 °C(lit.)
끓는 점: 158 °C · 158 °C / 2mmHg
밀도: 1.0966 · 1.0966 (rough estimate)
굴절률: 1.578 · 1.5780 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 1.49 · 1.49±0.10(Predicted)
색상: White to Light yellow to Light orange
BRN: 159076 · 159076
InChI: 1S/C14H11NO/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey: CHZDPBVCBBQQRP-UHFFFAOYSA-N
SMILES: Cc1nc2cc(ccc2o1)-c3ccccc3
LogP: 3.544 · 3.544 (est)
EPA: 2 · Benzoxazole, 2-methyl-5-phenyl- (61931-68-8)

화학적 성질

BEIGE FINE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (97.7%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: Benzoxazole, 2-methyl-5-phenyl-

Hazard Classes and CategoriesAcute Tox. 3 (97.7%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DM4865170
ridadr: 2811
HS 번호: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
포장분류: III
위험 등급: 6.1(b)
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects