CAS 79101-83-0 Methyl 2-amino-5-chloro-3-methylbenzenecarboxylate (HCID 12744623)

基本情報

CAS: 79101-83-0
標準SMILES: COC(=O)c1cc(Cl)cc(C)c1N
InChIKey: BOYQWVQNPIZDPU-UHFFFAOYSA-N
分子式: C9H10ClNO2
平均分子量: 199.63 g/mol
単同位体質量: 199.0400063

名称と識別子

優先名称: Methyl 2-amino-5-chloro-3-methylbenzenecarboxylate
IUPAC: methyl 2-amino-5-chloro-3-methylbenzoate
現地名: 2-アミノ-5-クロロ-3-メチル安息香酸メチル
英語名: Benzoic acid, 2-aMino-5-chloro-3-Methyl-, Methyl ester
分子式: C9H10ClNO2
分子量: 199.63

名称と別名

79101-83-0methyl 2-amino-5-chloro-3-methylbenzenecarboxylateRefChem:814062842-279-9methyl 2-amino-5-chloro-3-methylbenzoateBenzoic acid, 2-amino-5-chloro-3-methyl-, methyl esterMFCD11501868methyl2-amino-5-chloro-3-methylbenzoatemethyl 5-chloro-2-amino-3-methyl-benzoateSCHEMBL1056378BOYQWVQNPIZDPU-UHFFFAOYSA-NAKOS010054446

名称をさらに表示

2-アミノ-5-クロロ-3-メチル安息香酸メチル2-Amino-5-chloro-3-methyl-benzoic acid methyl ester

HA-0823DB-297851methyl 2-amino-5-chloro-3-methyl-benzoateCS-0187465D83139EN300-3783222-amino-3-methyl-5-chlorobenzoic acid methyl esterZ594218700

データベース識別子

CAS: 79101-83-0
PubChem CID: 12744623
EC Number: 842-279-9

物性

構造計算による物性

XLogP: 2.6
極性表面積: 52.3 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: 2
重原子数: 13
形式電荷: 0
複雑度: 198

物理化学的性質

融点: 33 · 33-35 °C
沸点: 316.2 · 316.2±37.0 °C(Predicted)
比重(密度): 1.264 · 1.264±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 1.61 · 1.61±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 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.