[(3-methoxyphenyl)methyl](methyl)amine

• ChemBase ID: 58157
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1cc(cc(c1)CNC)OC
• Canonical SMILES: CNCc1cccc(c1)OC
• InChI: InChI=1S/C9H13NO/c1-10-7-8-4-3-5-9(6-8)11-2/h3-6,10H,7H2,1-2H3
• InChIKey: FIFKRPFWLHBMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methoxyphenyl)methyl](methyl)amine
• IUPAC Traditional name: [(3-methoxyphenyl)methyl](methyl)amine
• Synonyms: (3-Methoxybenzyl)methylamine; (3-Methoxybenzyl)methylamine; 1-(3-Methoxyphenyl)-N-methylmethanamine; 3-Methoxy-1-(methylaminomethyl)benzene; N-(3-Methoxybenzyl)-N-methylamine; N-Methyl-1-[3-(methoxy)phenyl]methanamine; N-Methyl-3-methoxybenzylamine; 3-Methoxy-N-methylbenzylamine; N-(3-methoxybenzyl)-N-methylamine; 1-(3-Methoxyphenyl)-N-MethylMethanaMine; 3-Methoxy-N-methylbenzylamine; 3-甲氧基-N-甲基苄胺

Database IDs

• CAS Number: 41789-95-1
• MDL Number: MFCD04618244
• PubChem SID: 162062920; 24882388
• PubChem CID: 5152225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8016533
• LogD (pH = 7.4): -0.7208889
• Log P: 1.3739234
• Molar Refractivity: 45.7692 cm^3
• Polarizability: 18.066748 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Liquid
• Melting Point: 130 - 140°C
• Boiling Point: 130-133 °C/28 mmHg(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.014 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5290(lit.)
• Hydrophobicity(logP): 1.429

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H13NO

DETAILS

Sigma Aldrich - 631124

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - M263500

Intermediate in the synthesis of Diclofensine Hydrochloride (D436580).