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

• ChemBase ID: 139577
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: CNCc1ccccc1OC
• Canonical SMILES: CNCc1ccccc1OC
• InChI: InChI=1S/C9H13NO/c1-10-7-8-5-3-4-6-9(8)11-2/h3-6,10H,7H2,1-2H3
• InChIKey: JCCQJCOMFAJJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)methyl](methyl)amine
• IUPAC Traditional name: [(2-methoxyphenyl)methyl](methyl)amine
• Synonyms: 1-(2-Methoxyphenyl)-N-MethylMethanaMine; N-(2-methoxybenzyl)-N-methylamine; 2-Methoxy-N-methylbenzylamine; 2-甲氧基-N-甲基苄胺

Database IDs

• CAS Number: 6851-80-5
• MDL Number: MFCD00025755
• PubChem SID: 24881478; 162233825
• PubChem CID: 522302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.69581
• LogD (pH = 7.4): -0.27871615
• Log P: 1.3739234
• Molar Refractivity: 45.7692 cm^3
• Polarizability: 18.066963 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Boiling Point: 234-235 °C(lit.)
• Flash Point: 106 °C; 222.8 °F
• Density: 1.015 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5325(lit.)
• Hydrophobicity(logP): 1.429

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-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%
• Linear Formula: H3COC6H4CH2NHCH3

DETAILS

Sigma Aldrich - 593958

Packaging
1, 5 g in glass bottle