3,4-ジフルオロベンゾニトリル

3,4-Difluorobenzonitrile

HCID 587203

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 64248-62-0
標準SMILES: N#Cc1ccc(F)c(F)c1
InChIKey: BTBFCBQZFMQBNT-UHFFFAOYSA-N
分子式: C7H3F2N
平均分子量: 139.1 g/mol
単同位体質量: 139.02335554

名称と識別子

優先名称: 3,4-Difluorobenzonitrile
IUPAC: 3,4-difluorobenzonitrile
現地名: 3,4-ジフルオロベンゾニトリル
英語名: 3,4-Difluorobenzonitrile
分子式: C7H3F2N
分子量: 139.1

名称と別名

3,4-Difluorobenzonitrile64248-62-0Benzonitrile, 3,4-difluoro-EINECS 264-751-8BTBFCBQZFMQBNT-UHFFFAOYSA-DTXSID00214463RefChem:91066DTXCID00136954264-751-8BTBFCBQZFMQBNT-UHFFFAOYSA-NInChI=1/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H4-Cyano-1,2-difluorobenzene

名称をさらに表示

3,4-ジフルオロベンゾニトリル３·４ジフルオロベンゾニトリル4-シアノ-1,2-ジフルオロベンゼン3,4-fluorobenzonitrile3,4-Difluorobenzonit3, 4-difluoronitrileLABOTEST-BB LT008478163,4-Difluorobenznitriled3,4-difluorobenzylnitrile3,4- twoFluorobenzonitrile

MFCD000116663,4-difluorobenzenecarbonitrile3,4 difluorobenzonitrile3,4-difluoro-benzonitrile4-fluoro-3-fluorobenzonitrileSCHEMBL229147orb3030526SCHEMBL17110588

データベース識別子

CAS: 64248-62-0
PubChem CID: 587203
DTXSID: DTXSID00214463
EC Number: 264-751-8
Nikkaji: J310.085E

物性

構造計算による物性

XLogP: 2
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: 0
重原子数: 10
形式電荷: 0
複雑度: 160

物理化学的性質

融点: 52 · 52-54 °C (lit.)
沸点: 180 °C · 180 °C
比重(密度): 1.249 · 1.2490 (estimate)
闪点: 157 °F · 157 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to lump
色: White to Light yellow
BRN: 2082224 · 2082224
InChI: InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
InChIKey: BTBFCBQZFMQBNT-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C(F)=C1
CAS データベース: 64248 · 64248-62-0(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (92.2%): 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 51 reports by companies from 11 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 (92.2%)

安全データ

wgk: 3
ridadr: UN 1325 4.1/PG 2
hs_code: 29269090
risk_code: 20/21/22-36/37/38
化審法: (3)-4305
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 26-36/37-36/37/39
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: 4.1B - Flammable solid hazardous materials

化学と産業

調製方法 · 1 件

製造方法The preparation of 3,4-Difluorobenzonitrile is as follows:To the dry reactor was added 289.6 kg (1.843 kmoles) of 3,4-difluorobenzamide and 800 kg of dichloroethane solution, 241.2 kg (2.02 kmoles) of dichlorosulfoxide and catalyst DMF I.5 And the reaction was carried out at 50 ° C for 5 hours with stirring. After the reaction was complete, the reaction solution was poured into ice water with stirring and the mixture was separated to obtain a crude product having a qualitative content of 96% of 3,4-difluorobenzonitrile 259.1 kg (1.788 kmoles) in 97% yield. The crude product was distilled to give a qualitative content of 99% of 3,4,8-difluorobenzonitrile 248.6 kg (1.77 kmoles) and a distillation yield of 99%.