3-フェニルプロピルイソシアナート

3-Phenylpropyl isocyanate

HCID 3427666

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 68664-23-3
標準SMILES: O=C=NCCCc1ccccc1
InChIKey: WPABAKMRZCBXTO-UHFFFAOYSA-N
分子式: C10H11NO
平均分子量: 161.2 g/mol
単同位体質量: 161.08406397

名称と識別子

優先名称: 3-Phenylpropyl isocyanate
IUPAC: 3-isocyanatopropylbenzene
現地名: 3-フェニルプロピルイソシアナート
英語名: 3-Phenylpropyl isocyanate 97
分子式: C10H11NO
分子量: 161.2

名称と別名

3-Phenylpropyl isocyanate68664-23-3DTXSID10392382RefChem:281851DTXCID60343243(3-isocyanatopropyl)benzene3-isocyanatopropylbenzene3-phenylpropylisocyanateMFCD04039909phenylpropylisocyanaten-propyl-phenyl-isocyanate(3-isocyanatopropyl)-benzene

名称をさらに表示

3-フェニルプロピルイソシアナート3-Phenylpropyl isocyanate 97%3-Phenylpropyl isocyanate 97Benzene, (3-isocyanatopropyl)-

1-(3-isocyanatopropyl)benzene(3-Isocyanato-propyl)-benzeneSCHEMBL1149239SCHEMBL3585195SCHEMBL3591086SCHEMBL35910873-Phenylpropyl isocyanate, 97%WPABAKMRZCBXTO-UHFFFAOYSA-N

データベース識別子

CAS: 68664-23-3
PubChem CID: 3427666
DTXSID: DTXSID10392382
EC Number: 689-568-4
Nikkaji: J937.268G

物性

構造計算による物性

XLogP: 3.3
極性表面積: 29.4 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: 4
重原子数: 12
形式電荷: 0
複雑度: 155

物理化学的性質

沸点: 238 · 238-239 °C (lit.)
比重(密度): 1.041 g/mL · 1.041 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.5160(lit.)
闪点: 230 °F · >230 °F
InChI: 1S/C10H11NO/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKey: WPABAKMRZCBXTO-UHFFFAOYSA-N
SMILES: O=C=NCCCc1ccccc1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (97.5%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn
safety_code: 23-26-36
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 10 - Combustible liquids