イソシアン酸2-ブロモフェニル

2-Bromophenyl isocyanate

HCID 137097CAS 1592-00-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C=Nc1ccccc1Br
InChIKey: GOOVAYJIVMBWPP-UHFFFAOYSA-N
分子式: C7H4BrNO
平均分子量: 198.02 g/mol
単同位体質量: 196.94762585

名称と識別子

優先名称: 2-Bromophenyl isocyanate
IUPAC: 1-bromo-2-isocyanatobenzene
現地名: イソシアン酸2-ブロモフェニル
英語名: 2-BROMOPHENYL ISOCYANATE
分子式: C7H4BrNO
分子量: 198.02

名称と別名

2-Bromophenyl isocyanate1592-00-31-Bromo-2-isocyanatobenzeneDTXSID10166606RefChem:467293DTXCID7089097627-309-92-BROMOPHENYLISOCYANATEMFCD00001995Isocyanic Acid 2-Bromophenyl Ester2-bromobenzenisocyanateBenzene, 1-bromo-2-isocyanato-

名称をさらに表示

イソシアン酸2-ブロモフェニル2-ブロモフェニルイソシアナート1-ブロモ-2-イソシアナトベンゼンイソシアン酸O-ブロモフェニル2-BromophenylIsocyanate>1-Bromo-2-isocyanatobenzene2-Bromophenyl isocyanate,97%2-Bromophenyl isocyanate 97%2-BroMophenyl isocyanate, 97% 1GR1-bromo-2-isocyanatobenzene(SALTDATA: FREE)

2bromophenylisocyanate2-bromophenylisocynateo-bromophenyl isocyanate2-bromo phenylisocyanate2-bromo phenyl isocyanateSCHEMBL932201-Bromo-2-isocyanatobenzene #2-Bromophenyl isocyanate, 97%

データベース識別子

CAS: 1592-00-3
PubChem CID: 137097
DTXSID: DTXSID10166606
EC Number: 627-309-9
Nikkaji: J236.419K

物性

構造計算による物性

XLogP: 3.4
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: 1
重原子数: 10
形式電荷: 0
複雑度: 154

物理化学的性質

沸点: 91 · 91-92 °C (2 mmHg)
比重(密度): 1.6 · 1.6
屈折率: 1.582 · 1.582-1.586
闪点: 107 °C · 107 °C
貯蔵温度: Refrigerator (+4°C)
外見: clear liquid
色: Colorless to Light yellow to Light orange
比重: 1.601 · 1.601.607
BRN: 3588447 · 3588447
InChI: 1S/C7H4BrNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey: GOOVAYJIVMBWPP-UHFFFAOYSA-N
SMILES: Brc1ccccc1N=C=O
CAS データベース: 1592 · 1592-00-3(CAS DataBase Reference)

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, 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 46 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

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

安全データ

wgk: 3
ridadr: 2206
hs_code: 29291090
risk_code: 42-36/37/38-20/21/22-23-22
消防法: 危-4-3-III
hazard_code: Xn,T,Xi
hazard_note: Toxic/Irritant
safety_code: 36/37/39-26-23-45
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

用途有機合成原料。

使用2-Bromophenyl isocyanate has been used in the synthesis of:α-cyclodextrin-based size-complementary [3] rotaxane with an alkylene axledihydroindole urea derivatives3-carboxamide substituted diphenylurea