メチル(3-クロロベンジル)アミン

Benzenemethanamine, 3-chloro-N-methyl-

HCID 122721CAS 39191-07-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CNCc1cccc(Cl)c1
InChIKey: ZPNLAQVYPIAHTO-UHFFFAOYSA-N
分子式: C8H10ClN
平均分子量: 155.62 g/mol
単同位体質量: 155.050177

名称と識別子

優先名称: Benzenemethanamine, 3-chloro-N-methyl-
IUPAC: 1-(3-chlorophenyl)-N-methylmethanamine
現地名: メチル(3-クロロベンジル)アミン
英語名: 3-Chloro-N-methylbenzylamine
分子式: C8H10ClN
分子量: 155.62

名称と別名

3-Chloro-N-methylbenzylamine1-(3-chlorophenyl)-N-methylmethanamineBenzenemethanamine, 3-chloro-N-methyl-N-(3-Chlorobenzyl)-N-methylaminen-methyl-3-chlorobenzylamine[(3-chlorophenyl)methyl](methyl)amineJE3Q5ZMA9Z3-Chloro-N-methylbenzenemethanamineEINECS 254-343-8(3-chlorobenzyl)methylamineDTXSID40681633-CHLOROBENZYL-N-METHYLAMINE

名称をさらに表示

メチル(3-クロロベンジル)アミン3-クロロ-N-メチルベンゼンメタンアミン3-クロロ-N-メチルベンジルアミン3-Chloro-NN-methylbenzylamine

((3-CHLOROPHENYL)METHYL)(METHYL)AMINERefChem:117599DTXCID403960339191-07-6MFCD000451941-(3-chlorophenyl)-N-methyl-methanamineN-Methyl-m-chlorobenzylamineJFJ

データベース識別子

CAS: 39191-07-6
PubChem CID: 122721
DTXSID: DTXSID4068163
ChEMBL: CHEMBL1178161
UNII: JE3Q5ZMA9Z
EC Number: 254-343-8
Nikkaji: J261.331J

物性

構造計算による物性

XLogP: 2.2
極性表面積: 12 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 95

物理化学的性質

沸点: 97 °C/0.6 · 97 °C/0.6 mmHg (lit.)
比重(密度): 1.072 g/mL · 1.072 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.5395(lit.)
闪点: 115 °F · 115 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
酸解離定数(Pka): 9.34 · 9.34±0.10(Predicted)
InChI: 1S/C8H10ClN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3
InChIKey: ZPNLAQVYPIAHTO-UHFFFAOYSA-N
SMILES: CNCc1cccc(Cl)c1
NISTの化学物質情報: N-methyl-m-chlorobenzylamine(39191-07-6)
EPAの化学物質情報: 3 · Benzenemethanamine, 3-chloro-N-methyl- (39191-07-6)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P302+P352, P303+P361+P353, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 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 CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)

安全データ

wgk: 2
tsca: TSCA listed
ridadr: UN 1993 3/PG 1
hs_code: 29214990
risk_code: 10-22-38-41
hazard_code: Xn
safety_code: 16-26-36/37/39
hazard_class: 3
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Flam. Liq. 3Skin Irrit. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationBenzenemethanamine, 3-chloro-N-methyl-: INACTIVE

上流・下流製品情報

上流原料

3-クロロベンズアルデヒドメチルアミン水素化ほう素ナトリウムジクロロメタンメタノール Benzene, 1-(azidomethyl)-3-chloro-BenzeneMethanaMine, 3-chloro-N,N-diMethyl-3-クロロベンジルブロミドメチルアミン塩酸塩 4-クロロベンジルクロリド 3-クロロベンジルクロリド

下流製品

3-アミノ-N-メチルベンジルアミン

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