3,4-ジフルオロベンジルシアニド

(3,4-Difluorophenyl)acetonitrile

HCID 69572

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基本情報

CAS: 658-99-1
標準SMILES: N#CCc1ccc(F)c(F)c1
InChIKey: GNPYERUNJMDEFQ-UHFFFAOYSA-N
分子式: C8H5F2N
平均分子量: 153.13 g/mol
単同位体質量: 153.03900549

名称と識別子

優先名称: (3,4-Difluorophenyl)acetonitrile
IUPAC: 2-(3,4-difluorophenyl)acetonitrile
現地名: 3,4-ジフルオロベンジルシアニド
英語名: 3,4-Difluorophenylacetonitrile
分子式: C8H5F2N
分子量: 153.13

名称と別名

658-99-1(3,4-Difluorophenyl)acetonitrileEINECS 211-528-8DTXSID10215986RefChem:399293DTXCID40138477211-528-83,4-Difluorophenylacetonitrile2-(3,4-difluorophenyl)acetonitrile3,4-Difluorobenzyl cyanideBenzeneacetonitrile, 3,4-difluoro-MFCD00009974

名称をさらに表示

3,4-ジフルオロベンジルシアニド3,4-ジフルオロベンゼンアセトニトリル3,4-ジフルオロフェニルアセトニトリル３·４ジフルオロフエニルアセトニトリル3,4‐ジフルオロフェニルアセトニトリル2-(3,4-ジフルオロフェニル)アセトニトリル3,4-DifluorobenzTIMTEC-BB SBB0066303,4-Difluorophenylac3,4-Difluorobenzeneacetonitrile3,4-Difluorophenylacetonitrile98%3,4-Difluorophenylacetonitrile,97%3,4-Difluorophenylacetonitrile 98%

SCHEMBL4353763,4-difluorophenyl acetonitrile2-(3,4-difluorophenyl)ethanenitrileDTXSID102(3,4-difluoro-phenyl)-acetonitrileSBB0066303,4-Difluorophenylacetonitrile, 98%AKOS005207087

データベース識別子

CAS: 658-99-1
PubChem CID: 69572
DTXSID: DTXSID10215986
EC Number: 211-528-8
Nikkaji: J205.955J

物性

構造計算による物性

XLogP: 1.8
極性表面積: 23.8 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: 1
重原子数: 11
形式電荷: 0
複雑度: 172

物理化学的性質

沸点: 111 °C · 111°C 13mm
比重(密度): 1.244 g/mL · 1.244 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.4844(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: liquid
色: Clear, dark yellow
比重: 1.244 · 1.244
BRN: 2575714 · 2575714
InChI: 1S/C8H5F2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChIKey: GNPYERUNJMDEFQ-UHFFFAOYSA-N
SMILES: Fc1ccc(CC#N)cc1F
CAS データベース: 658 · 658-99-1(CAS DataBase Reference)

化学的性質

化学的特性Clear light yellow or bluish liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.8%): 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 (97.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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.；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 (97.8%)；Acute Tox. 4 (97.8%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.8%)；STOT SE 3 (100%)

安全データ

wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T
hazard_note: Toxic
safety_code: 26-36-36/37
hazard_class: 6.1
packing_group: III
毒劇物取締法: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids