CAS 33375-06-3 (R)-(+)-1-Phenylethyl isocyanate (HCID 7018262)

基本情報

CAS: 33375-06-3
標準SMILES: C[C@@H](N=C=O)c1ccccc1
InChIKey: JJSCUXAFAJEQGB-MRVPVSSYSA-N
分子式: C9H9NO
平均分子量: 147.17 g/mol
単同位体質量: 147.06841391

名称と識別子

優先名称: (R)-(+)-1-Phenylethyl isocyanate
IUPAC: [(1R)-1-isocyanatoethyl]benzene
現地名: イソシアン酸(R)-(+)-α-メチルベンジル
英語名: (R)-(+)-1-Phenylethyl isocyanate
分子式: C9H9NO
分子量: 147.17

名称と別名

(R)-(+)-1-Phenylethyl isocyanateBenzene, [(1R)-1-isocyanatoethyl]-Benzene, ((1R)-1-isocyanatoethyl)-RefChem:406964(+)-alpha-Methylbenzyl isocyanate33375-06-3[(1R)-1-Isocyanatoethyl]Benzene(R)-(+)-alpha-Methylbenzyl isocyanater-(+)-a-methylbenzyl isocyanate(r)-(+)-1-phenylethylisocyanate(R)-(+)-a-methylbenzyl isocyanate(R)-(+)-|A-Methylbenzyl isocyanate

名称をさらに表示

イソシアン酸(R)-(+)-α-メチルベンジル[(R)-1-イソシアナトエチル]ベンゼン(R)-α-メチルベンジルイソシアナート(+)-[(R)-1-イソシアナトエチル]ベンゼン[R,(+)]-α-メチルベンジルイソシアナート(R)-1-フェニルエチルイソシアナート[(R)-1-フェニルエチル]イソシアナート[(R)-α-メチルベンジル]イソシアナート[R,(+)]-1-フェニルエチルイソシアナート(R)-(+)-イソシアン酸-Α-メチルベンジルイソシアン酸(R)-(+)-1-フェニルエチル(R)‐(+)‐イソシアン酸‐Α‐メチルベンジル(R)-(+)-Α-メチルベンジルイソシアナート[(1R)-1-フェニルエチル]イソシアナート[(1R)-1-イソシアナトエチル]ベンゼンCiprofol Impurity 3(R)-(+)-α-MethylbenzylR-(+)-Phenethyl Isocyanate(R) METHYL BENZYLISOCYANATE(R)-1-PHENYLETHYLISOCYANATEBenzene, (1-isocyanatoethyl)-(1R)-1-phenylethyl isocyanateR-(+)-A-PHENYLETHYL ISOCYANATE

(r)-phenylethylisocyanateMFCD00063015(r)-(1-isocyanatoethyl)benzene(+)-.alpha.-Phenethyl isocyanateBenzene, (1-isocyanatoethyl)-, (R)-Isocyanic Acid (R)-(+)-1-Phenylethyl EsterD87824(R)-(+)-alpha-Methylbenzyl isocyanate, for chiral derivatization, >=99.0%

データベース識別子

CAS: 33375-06-3
PubChem CID: 7018262
DTXSID: DTXSID601366794
EC Number: 251-485-2
Nikkaji: J63.267H

物性

構造計算による物性

XLogP: 2.9
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: 2
重原子数: 11
形式電荷: 0
複雑度: 155

物理化学的性質

沸点: 55 · 55-56 °C2.5 mm Hg(lit.)
比旋光度: 10 · 10 º (NEAT)
比重(密度): 1.045 g/mL · 1.045 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.513(lit.)
闪点: 150 °F · 150 °F
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
外見: 液体
色: 無色透明～淡黄色
水溶解度: 分解
BRN: 3196930 · 3196930
安定性: Very Moisture sensitive
InChI: 1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1
InChIKey: JJSCUXAFAJEQGB-UHFFFAOYSA-N
SMILES: C[C@@H](N=C=O)c1ccccc1
CAS データベース: 33375 · 33375-06-3(CAS DataBase Reference)

化学的性質

化学的特性Colorless to light yellow liqui

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (85.7%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H331 (10.2%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H334 (95.9%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (95.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, 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 49 reports by companies from 9 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

Regulatory Information(R)-(+)-1-Phenylethyl isocyanate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (98%)；Eye Irrit. 2 (98%)；Acute Tox. 2 (85.7%)；Acute Tox. 3 (10.2%)；Resp. Sens. 1 (95.9%)；STOT SE 3 (95.9%)

法規制情報

Regulatory Information(R)-(+)-1-Phenylethyl isocyanate: Does not have an individual approval but may be used under an appropriate group standard

安全データ

化学と産業

応用分野

使用(R)-1-phenylethyl isocyanate is used in the derivatisation of alcohols, thiocarbamates and hydroxy fatty acids. (R)-1-phenylethyl isocyanate moderately inhibited both BP-DNA adducts.

一般的な説明(R)-(+)-a-Methylbenzyl isocyanate [(R)-(+)-MBIC] is a derivatizing agent.