1-フルオロ-3-(イソシアナトメチル)ベンゼン

3-Fluorobenzyl isocyanate

HCID 643499

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 102422-56-0
標準SMILES: O=C=NCc1cccc(F)c1
InChIKey: PHRJTGPFEAUEBC-UHFFFAOYSA-N
分子式: C8H6FNO
平均分子量: 151.14 g/mol
単同位体質量: 151.04334198

名称と識別子

優先名称: 3-Fluorobenzyl isocyanate
IUPAC: 1-fluoro-3-(isocyanatomethyl)benzene
現地名: 1-フルオロ-3-(イソシアナトメチル)ベンゼン
英語名: 3-Fluorobenzyl isocyanate
分子式: C8H6FNO
分子量: 151.14

名称と別名

3-Fluorobenzyl isocyanate102422-56-01-fluoro-3-(isocyanatomethyl)benzenebenzene, 1-fluoro-3-(isocyanatomethyl)-DTXSID60349200RefChem:501948DTXCID80300272627-796-8InChI=1/C8H6FNO/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H3-FLUOROBENZylisoCYANATEMFCD020936923-fluoro-benzyl isocyanate

名称をさらに表示

1-フルオロ-3-(イソシアナトメチル)ベンゼンイソシアン酸3-フルオロベンジル516554_ALDRICH3-Fluorobenzyl isocyanate 98%

SCHEMBL52633-fluorophenylmethyl isocyanateSCHEMBL28761119SCHEMBL314729433-Fluorobenzyl isocyanate, 98%PHRJTGPFEAUEBC-UHFFFAOYSA-N1-fluoro-3-isocyanatomethylbenzeneALBB-007565

データベース識別子

CAS: 102422-56-0
PubChem CID: 643499
DTXSID: DTXSID60349200
EC Number: 627-796-8

物性

構造計算による物性

XLogP: 3.1
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: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 165

物理化学的性質

沸点: 209 °C · 209 °C (lit.)
比重(密度): 1.09 · 1.09±0.1 g/cm3(Predicted)
屈折率: 20 · n20/D 1.506(lit.)
闪点: 195 °F · 195 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
色: 無色透明
InChI: 1S/C8H6FNO/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
InChIKey: PHRJTGPFEAUEBC-UHFFFAOYSA-N
SMILES: Fc1cccc(CN=C=O)c1

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 (100%): 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 39 reports by companies from 2 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 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
ridadr: UN 3080 6.1/PG 2
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
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: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects