3,5-ジフルオロベンジルシアニド

3,5-Difluorophenylacetonitrile

HCID 518565

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 122376-76-5
標準SMILES: N#CCc1cc(F)cc(F)c1
InChIKey: OBMYMTSBABEPIB-UHFFFAOYSA-N
分子式: C8H5F2N
平均分子量: 153.13 g/mol
単同位体質量: 153.0390056

名称と識別子

優先名称: 3,5-Difluorophenylacetonitrile
IUPAC: 2-(3,5-difluorophenyl)acetonitrile
現地名: 3,5-ジフルオロベンジルシアニド
英語名: 3,5-DIFLUOROPHENYLACETONITRILE
分子式: C8H5F2N
分子量: 153.13

名称と別名

3,5-Difluorophenylacetonitrile122376-76-5DTXSID10333790RefChem:91521DTXCID20284880625-700-9OBMYMTSBABEPIB-UHFFFAOYSA-N2-(3,5-difluorophenyl)acetonitrile3,5-Difluorobenzyl CyanideMFCD000612783,5-DifluorobenzylcyanideSCHEMBL1019992

名称をさらに表示

3,5-ジフルオロベンジルシアニド3,5-ジフルオロベンジルシアニド3,5-ジフルオロフェニルアセトニトリル3,5-DifluorobenzylCyanide>3,5-DIFLUOROPHENYLACETONITRILE3,5-Difluorobenzeneacetonitrile3,5-Difluorophenylacetonitrile98%3,5-Difluorophenylacetonitrile 98%Benzeneacetonitrile, 3,5-difluoro- (9CI)3,5-Difluorophenylacetonitrile, 5-Difluorophenylacetonitrile

(3,5-difluorophenyl)-acetonitrile2-(3,5-difluorophenyl)ethanenitrileAKOS007930907AC-4191PS-8905D3443EN300-55008Benzeneacetonitrile, 3,5-difluoro-

データベース識別子

CAS: 122376-76-5
PubChem CID: 518565
DTXSID: DTXSID10333790
EC Number: 625-700-9
Nikkaji: J2.110.981I

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: 162

物理化学的性質

融点: 35 · 35-38 °C (lit.)
沸点: 204.4 · 204.4±25.0 °C(Predicted)
比重(密度): 1.234 · 1.234±0.06 g/cm3(Predicted)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to lump to clear liquid
色: White or Colorless to Light yellow
BRN: 6386696 · 6386696
InChI: 1S/C8H5F2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
InChIKey: OBMYMTSBABEPIB-UHFFFAOYSA-N
SMILES: Fc1cc(F)cc(CC#N)c1
CAS データベース: 122376 · 122376-76-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]

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 48 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 CategoriesAcute Tox. 4 (95.8%)

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: 26-36-36/37/39
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
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: 11 - Combustible Solids