(3,5-dimethoxyphenyl)methanamine

• ChemBase ID: 34355
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(cc(cc(c1)OC)CN)OC
• Canonical SMILES: NCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C9H13NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6,10H2,1-2H3
• InChIKey: YGZJTYCCONJJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethoxyphenyl)methanamine
• IUPAC Traditional name: (3,5-dimethoxyphenyl)methanamine
• Synonyms: 1-(3,5-Dimethoxyphenyl)methanamine; 3,5-Dimethoxybenzylamine; 3,5-Dimethoxybenzyl amine; (3,5-dimethoxyphenyl)methanamine; 3,5-DiMethoxy benzyl aMine; 3,5-二甲氧基苄胺

Database IDs

• CAS Number: 34967-24-3
• MDL Number: MFCD00052813
• PubChem SID: 24860682; 160997662
• PubChem CID: 420973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1873662
• LogD (pH = 7.4): -1.1331359
• Log P: 0.78367174
• Molar Refractivity: 47.4578 cm^3
• Polarizability: 18.724918 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C; 35-37 °C(lit.)
• Boiling Point: 94-96 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.106 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.542(lit.)
• Hydrophobicity(logP): 1.102

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: (CH3O)2C6H3CH2NH2

DETAILS

Sigma Aldrich - 339806

Packaging
5, 25 g in glass bottle