Benzyl isocyanate (HCID 76639)

名称と識別子

優先名称: Benzyl isocyanate
IUPAC: isocyanatomethylbenzene
現地名: イソシアン酸ベンジル
英語名: Benzyl isocyanate
分子式: C8H7NO
分子量: 133.15

名称と別名

Benzyl isocyanate3173-56-6Benzene, (isocyanatomethyl)-8I2LI357GQEINECS 221-640-9NSC-118415DTXSID40863116NSC 118415RefChem:566757DTXCID30811782221-640-9(Isocyanatomethyl)benzene

名称をさらに表示

イソシアン酸ベンジルイソシアナトメチルベンゼンベンジルイソシアナートイソシアン酸ベンジル(イソシアナトメチル)ベンゼンイソシアン酸ベンジル, 98%Benzyl isocyateBenzylIsocyanate>Benzylisocyanate,98%Benzyl isocyanate 98%Benzyl isocyanate, 99+%Isocyanatomethyl-benzene(isocyanatomethyl)-benzen

Isocyanatomethylbenzene1-(isocyanatomethyl)benzeneBenzylisocyanateMFCD00009701phenylmethanisocyanate25550-57-6Isocyanic Acid Benzyl Esterphenylmethyl isocyanate

データベース識別子

CAS: 25550-57-6、3173-56-6
PubChem CID: 76639
DTXSID: DTXSID40863116
UNII: 8I2LI357GQ
EC Number: 221-640-9
Nikkaji: J30.187F

物性

構造計算による物性

XLogP: 2.6
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: 10
形式電荷: 0
複雑度: 132

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

物理化学的性質

融点: 259 · 259-261 °C(Solv: acetic acid (64-19-7))
沸点: 101 · 101-104 °C/33 mmHg (lit.)
比重(密度): 1.078 g/mL · 1.078 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.526(lit.)
闪点: 113 °F · 113 °F
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: 液体
色: 無色透明～微黄色
水溶解度: 水で加水分解します。
BRN: 636508 · 636508
InChI: 1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey: YDNLNVZZTACNJX-UHFFFAOYSA-N
SMILES: O=C=NCc1ccccc1
CAS データベース: 3173 · 3173-56-6(CAS DataBase Reference)
NISTの化学物質情報: Benzyl isocyanate(3173-56-6)

化学的性質

化学的特性CLEAR COLOURLESS TO FAINTLY YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

F: 10-21
wgk: 3
ridadr: UN 3080 6.1/PG 2
hs_code: 29291090
risk_code: 10-36/37/38-42/43-23/24/25
消防法: 危-4-2-III
hazard_code: Xn,T
safety_code: 23-26-36/37-36/37/39-16
hazard_class: 6.1
packing_group: II
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 4 件

用途有機合成用試薬。

天然物の起源benzyl isocyanate is a natural product found in Simicratea welwitschii with data available.

使用Benzyl isocyanate, is used as a protected ammonia equivalent in the stereo selective ring-opening of chiral 2,3-epoxy alcohols (from Sharpless asymmetric epoxidation). The key step in the sequence involves intramolecular cyclization of the carbamate intermediate. It is also used in a multicomponent, stereospecific synthesis of 1,3-oxazinane-2,4-diones employing an Al-salph complex.

一般的な説明Benzyl isocyanate inhibits the formation of benzo[a]pyrene (BP)-DNA adduct and posses chemopreventive properties.