2-メチル-5-フェニルベンゾオキサゾール

Benzoxazole, 2-methyl-5-phenyl-

HCID 112786

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 61931-68-8
標準SMILES: Cc1nc2cc(-c3ccccc3)ccc2o1
InChIKey: CHZDPBVCBBQQRP-UHFFFAOYSA-N
分子式: C14H11NO
平均分子量: 209.24 g/mol
単同位体質量: 209.08406397

名称と識別子

優先名称: Benzoxazole, 2-methyl-5-phenyl-
IUPAC: 2-methyl-5-phenyl-1,3-benzoxazole
現地名: 2-メチル-5-フェニルベンゾオキサゾール
英語名: 2-Methyl-5-phenylbenzoxazole
分子式: C14H11NO
分子量: 209.24

名称と別名

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

名称をさらに表示

2-メチル-5-フェニルベンゾオキサゾール2-メチル-5-フェニルベンゾキサゾール2-メチル-5-フェニル-1,3-ベンゾオキサゾールAKOS 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%

データベース識別子

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

物性

構造計算による物性

XLogP: 3.8
極性表面積: 26 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 16
形式電荷: 0
複雑度: 237

物理化学的性質

融点: 60 · 60-64 °C(lit.)
沸点: 158 °C · 158 °C / 2mmHg
比重(密度): 1.0966 · 1.0966 (rough estimate)
屈折率: 1.578 · 1.5780 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 1.49 · 1.49±0.10(Predicted)
色: 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)
CAS データベース: 61931 · 61931-68-8(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzoxazole, 2-methyl-5-phenyl- (61931-68-8)

化学的性質

化学的特性BEIGE FINE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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

Hazard Classes and CategoriesAcute Tox. 3 (97.7%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DM4865170
ridadr: 2811
hs_code: 29349990
risk_code: 36/37/38
化審法: (5)-160
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects