CAS 77326-36-4 2-Amino-6-fluorobenzonitrile (HCID 522659)

名称と識別子

優先名称: 2-Amino-6-fluorobenzonitrile
IUPAC: 2-amino-6-fluorobenzonitrile
現地名: 2-アミノ-6-フルオロベンゾニトリル
英語名: 2-Amino-6-fluorobenzonitrile
分子式: C7H5FN2
分子量: 136.13

名称と別名

2-Amino-6-fluorobenzonitrile77326-36-4EC 616-451-7DTXSID10335032RefChem:464771DTXCID60286121616-451-72-amino-6-fluoro-benzonitrile6-Fluoro-2-aminobenzonitrileMFCD000154772-Amino-6-fluorobenzo-nitrile2-Cyano-3-fluoroaniline

名称をさらに表示

2-アミノ-6-フルオロベンゾニトリル2‐アミノ‐6‐フルオロベンゾニトリル２アミノ６フルオロベンゾニトリル2-シアノ-3-フルオロアニリン2-Amino-6-fL2-AMino-6-fluorobenzfluoroanthranilontitrileAmino-6-fluorobenzonitrile2-Cyano-3-fluorophenylaMine6-AMINO-2-FLUOROBENZONITRILE2-FLUORO-6-AMINOBENZONITRILE

Benzonitrile, 2-amino-6-fluoro-MKH6CY3HWJ2-amino-6-fluoro-benzo-nitrile6-amino-2-fluorobenzenecarbonitrile6-Fluoroanthranilonitrile2-amino-6-fluorobenzenecarbonitrile6-Amino-2-fluorobenzenecarbonitrile; 6-Fluoro-2-aminobenzonitrile; 2-Cyano-3-fluorophenylamine; 2-Amino-6-fluoro-benzonitrile;BCP14112

データベース識別子

CAS: 77326-36-4
PubChem CID: 522659
DTXSID: DTXSID10335032
ChEMBL: CHEMBL5411612
UNII: MKH6CY3HWJ
EC Number: 616-451-7
Nikkaji: J307.946E

物性

構造計算による物性

XLogP: 1.6
極性表面積: 49.8 Å²
水素結合供与体数: 1
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: 125 · 125-128 °C (lit.)
沸点: 275.8 · 275.8±25.0 °C(Predicted)
比重(密度): 1.25 · 1.25±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム
外見: 個体
酸解離定数(Pka): 0.8 · 0.80±0.10(Predicted)
色: ペールイエロー
BRN: 3588945 · 3588945
InChI: InChI=1S/C7H5FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
InChIKey: IQUNZGOZUJITBJ-UHFFFAOYSA-N
SMILES: C(#N)C1=C(F)C=CC=C1N
CAS データベース: 77326 · 77326-36-4(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

Danger

H302 (18.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 29-10-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5597

Hazard Classes and CategoriesAcute Tox. 4 (18.9%)

安全データ

wgk: 2
ridadr: 3439
hs_code: 29269090
risk_code: 36-36/37/38-20/21/22
hazard_code: Xi,T,Xn
hazard_note: Irritant
safety_code: 26-36-36/37/39-22
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Eye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用2-Amino-6-fluorobenzonitrile, a medicinal chemistry intermediate, has been employed for the preparation of tacrine-related compounds. It may be used for the synthesis of antifolate and antibacterial quinazoline derivatives. It may be used for the synthesis bis(4-oxoquinazolin-2-yl)pyridine and fluoro-containing quinazolin-4(1H)-ones. It may be employed for the synthesis of the following novel huprines:12-amino-3-chloro-6,7,10,11-tetrahydro-9-isopropyl-7,11-methanocycloocta[b]quinoline hydrochloride9-allyl-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinoline hydrochloride12-amino-1-fluoro-6,7,10,11-tetrahydro-9-isopropyl-7,11-methanocycloocta[b]quinoline hydrochloride9-allyl-12-amino-1-fluoro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinoline hydrochloride

一般的な説明2-Amino-6-fluorobenzonitrile can be prepared by treatment of 2,6- difluorobenzonitrile with ammonia, which involves displacement of one of the activated fluorine atoms.