3-アミノ-4-クロロベンゾニトリル

3-Amino-4-chlorobenzonitrile

HCID 104464

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 53312-79-1
標準SMILES: N#Cc1ccc(Cl)c(N)c1
InChIKey: KRBRYJLBILJHAS-UHFFFAOYSA-N
分子式: C7H5ClN2
平均分子量: 152.58 g/mol
単同位体質量: 152.0141259

名称と識別子

優先名称: 3-Amino-4-chlorobenzonitrile
IUPAC: 3-amino-4-chlorobenzonitrile
現地名: 3-アミノ-4-クロロベンゾニトリル
英語名: 3-Amino-4-chlorobenzonitrile
分子式: C7H5ClN2
分子量: 152.58

名称と別名

3-Amino-4-chlorobenzonitrile53312-79-1EINECS 258-471-5DTXSID50201464RefChem:497254DTXCID50123955258-471-53-Amino-4-chloro-benzonitrileMFCD000170892-Chloro-5-cyanoanilineEN300-98037Benzonitrile, 3-amino-4-chloro-

名称をさらに表示

3-アミノ-4-クロロベンゾニトリル2-クロロ-5-シアノアニリンLodoxamide Impurity 262-CHLORO-5-CYANO-ANILINE3-Amino-4-chlorobenzonitrile >3-Amino-4-chlorobenzonitrile 96%3-AMINO-4-CHLOROBENZONITRILE ISO 9001：2015 REACH

4-chloro-3-aminobenzonitrile3-amino-4-chloro benzonitrileCHEMBL430682SCHEMBL1026066SCHEMBL30873036BDBM6262343-Amino-4-chlorobenzonitrile, 96%AKOS000111681

データベース識別子

CAS: 53312-79-1
PubChem CID: 104464
DTXSID: DTXSID50201464
ChEMBL: CHEMBL430682
EC Number: 258-471-5
Nikkaji: J62.886G

物性

構造計算による物性

XLogP: 2
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: 2
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: 87 · 87-91 °C
沸点: 292 · 292.0±20.0 °C(Predicted)
比重(密度): 1.33 · 1.33±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 0.85 · 0.85±0.10(Predicted)
色: Light yellow to Yellow to Orange
InChI: 1S/C7H5ClN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2
InChIKey: KRBRYJLBILJHAS-UHFFFAOYSA-N
SMILES: Nc1cc(ccc1Cl)C#N
CAS データベース: 53312 · 53312-79-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (93.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 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 (93.2%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (93.2%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

安全データ

wgk: 3
ridadr: 3439
hs_code: 2926907090
risk_code: 22-36/37/38-43
化審法: (3)-1817
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-36/37
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 11 - Combustible Solids