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41965-95-1

Basic Information
CAS No.: 41965-95-1
Name: Benzenemethanamine, 3-chloro-4-methoxy-, hydrochloride (1:1)
Article Data: 9
Cas Database
Molecular Structure:
Molecular Structure of 41965-95-1 (Benzenemethanamine, 3-chloro-4-methoxy-, hydrochloride (1:1))
Formula: C8H11Cl2NO
Molecular Weight: 208.087
Synonyms: BIO-FARMA BF004393;3-CHLORO-4-METHOXYBENZYLAMINE HYDROCHLORIDE;4-AMINOMETHYL-2-CHLOROANISOLE HCL;4-AMINOMETHYL-2-CHLOROANISOLE HYDROCHLORIDE;3-chloro-4-methoxybenzylamineHCl;3-Chloro-4-methoxybenzylamineHCl95%;3-Chloro-4-methoxybenzylaminehydrochloride95%;3-Chloro-4-methoxybenzylamine hydrochloride 95%
EINECS: N/A
Density: N/A
Melting Point: 250-255 °C
Boiling Point: 263.5 °C at 760 mmHg
Flash Point: 113.2 °C
Solubility: N/A
Appearance: WHITE TO YELLOW POWDER, CRYSTALS OR CRYSTALLINE POWDER AND/OR CHUNKS
Hazard Symbols: ToxicT
Risk Codes: 25-37/38-41
Safety: 26-36/37-45
Transport Information: UN 2811 6.1/PG 3
PSA: 35.25000
LogP: 3.30960
Synthetic route
212576-67-5

N-(3-chloro-4-methoxybenzyl)formamide

41965-95-1

(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

Conditions
ConditionsYield
With hydrogenchloride for 3h; Heating;95%
102151-33-7

3-Chloro-4-methoxybenzonitrile

41965-95-1

(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

Conditions
ConditionsYield
Stage #1: 3-Chloro-4-methoxybenzonitrile With potassium tert-butylate In tetrahydrofuran at 70℃; for 12h; Glovebox; Inert atmosphere; Sealed tube;
Stage #2: With sodium hydroxide In tetrahydrofuran; water at 20℃; Glovebox; Inert atmosphere; Sealed tube;
Stage #3: With hydrogenchloride In methanol; diethyl ether at 20℃; for 0.333333h; Inert atmosphere;
90%
2393-23-9

4-methoxy-benzylamine

41965-95-1

(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

Conditions
ConditionsYield
With sulfuryl dichloride; acetic acid In diethyl ether at 20℃;80%
With sulfuryl dichloride In acetic acid at 20℃; for 5h; Chlorination;78.7%
Stage #1: 4-methoxy-benzylamine With hydrogenchloride In tetrahydrofuran; diethyl ether at 0℃; for 0.333333h;
Stage #2: With sulfuryl dichloride; acetic acid at 20 - 70℃;
44%
17061-61-9

4-methoxybenzylamine hydrochloride

41965-95-1

(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

Conditions
ConditionsYield
With chlorine In acetic acid at 20℃; for 0.333333h;71%
With hydrogenchloride; dihydrogen peroxide In water at 63℃; for 11h;26.5 g
4903-09-7

3-chloro-4-methoxy-benzaldehyde

aqueous sodium cyanacetate

aqueous sodium cyanacetate

41965-95-1

(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 64 percent / HCOOH / 6 h / 130 °C
2: 95 percent / conc. HCl / 3 h / Heating
View Scheme
123-11-5

4-methoxy-benzaldehyde

(+-)-2-cyano-3-m-tolyl-propionic acid hydrazide

(+-)-2-cyano-3-m-tolyl-propionic acid hydrazide

41965-95-1

(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 72 percent / SO2Cl2, pyridine / 1.) RT, 0.5 h, 2.) 70 deg C, 4 h
2: 64 percent / HCOOH / 6 h / 130 °C
3: 95 percent / conc. HCl / 3 h / Heating
View Scheme

9-chloro-2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-1-one

41965-95-1

(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

9-((3-chloro-4-methoxybenzyl)amino)-2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-1-one

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In propan-1-ol at 90℃; for 2h; Inert atmosphere;99%
With N-ethyl-N,N-diisopropylamine In propan-1-ol at 90℃; for 1h;
41965-95-1

(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

403841-76-9

4-chloro-6-cyanoquinoline-3-carboxylic acid ethyl ester

403838-46-0

ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-6-cyanoquinoline-3-carboxylate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In propan-1-ol97%
With N-ethyl-N,N-diisopropylamine In propan-1-ol for 2h; Heating;
5909-24-0

4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester

41965-95-1

(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

330785-81-4

ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylsulfanyl)pyrimidine-5-carboxylate

Conditions
ConditionsYield
Stage #1: (3-chloro-4-methoxyphenyl)methylamine hydrogen chloride With triethylamine In tetrahydrofuran at 20℃; for 0.5h;
Stage #2: 4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester In tetrahydrofuran at 20℃; Cooling with ice;
88.3%
With triethylamine In N,N-dimethyl-formamide at 20℃; for 4h; Temperature; Cooling with ice;78%
Stage #1: (3-chloro-4-methoxyphenyl)methylamine hydrogen chloride With triethylamine In tetrahydrofuran at 20℃; for 0.25h; Cooling with ice;
Stage #2: 4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester In tetrahydrofuran at 20℃;
74.2%
With sodium carbonate In water at 25 - 30℃; for 4h;90 g

4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxamide

41965-95-1

(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

C14H15ClN4O2S

Conditions
ConditionsYield
With sodium hydrogencarbonate In acetonitrile at 40℃; for 2.5h; Reagent/catalyst; Temperature; Solvent;87.37%
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    41965-95-1

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Specification

The IUPAC name of 3-Chloro-4-methoxybenzylamine hydrochloride is (3-chloro-4-methoxyphenyl)methylazanium chloride. With the CAS registry number 41965-95-1, it is also named as Benzenemethanamine, 3-chloro-4-methoxy-, hydrochloride (1:1). The product's categories are Anilines, Aromatic Amines and Nitro Compounds; Pharmacetical; Anilines, Amides & Amines; Anisoles, Alkyloxy Compounds & Phenylacetates; Chlorine Compounds; Benzene derivatives; Amine Salts; Nitrogen Compounds; Organic Building Blocks. Besides, it should be stored in sealed, cool, dry place. In addition, its molecular formula is C8H11Cl2NO and its molecular weight is 208.09.

The other characteristics of 3-Chloro-4-methoxybenzylamine hydrochloride can be summarized as: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.46; (4)ACD/LogD (pH 7.4): -0.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 2.59; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 12.47 Å2; (13)Flash Point: 113.2 °C; (14)Melting Point: 250-255 °C; (15)Enthalpy of Vaporization: 50.14 kJ/mol; (16)Boiling Point: 263.5 °C at 760 mmHg; (17)Vapour Pressure: 0.0102 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is toxic if swallowed and irritating to respiratory system and skin. It is also risk of serious damage to the eyes. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing and gloves. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1cc(ccc1OC)CN.Cl
(2)InChI: InChI=1/C8H10ClNO.ClH/c1-11-8-3-2-6(5-10)4-7(8)9;/h2-4H,5,10H2,1H3;1H
(3)InChIKey: IKWWOZCEHOYKAO-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C8H10ClNO.ClH/c1-11-8-3-2-6(5-10)4-7(8)9;/h2-4H,5,10H2,1H3;1H
(5)Std. InChIKey: IKWWOZCEHOYKAO-UHFFFAOYSA-N