(2,3-dimethoxyphenyl)methanamine

• ChemBase ID: 34348
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1cc(c(c(c1)OC)OC)CN
• Canonical SMILES: NCc1cccc(c1OC)OC
• InChI: InChI=1S/C9H13NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,6,10H2,1-2H3
• InChIKey: LVMPWFJVYMXSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dimethoxyphenyl)methanamine
• IUPAC Traditional name: (2,3-dimethoxyphenyl)methanamine
• Synonyms: 1-(2,3-Dimethoxyphenyl)methanamine; 2,3-Dimethoxybenzylamine; (2,3-Dimethoxyphenyl)methylamine; 2,3-Dimethoxybenzylamine; (2,3-dimethoxyphenyl)methanamine; 2,3-二甲氧基苄胺

Database IDs

• CAS Number: 4393-09-3
• EC Number: 224-515-7
• MDL Number: MFCD00052392
• PubChem SID: 160997655; 24851401
• PubChem CID: 78106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0951622
• LogD (pH = 7.4): -0.719739
• Log P: 0.78367174
• Molar Refractivity: 47.4578 cm^3
• Polarizability: 18.726645 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137 °C/11 mmHg(lit.); 137°C/11.25mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.13; 1.13 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.54(lit.)
• Hydrophobicity(logP): 0.752

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• 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%; 99%
• Linear Formula: (CH3O)2C6H3CH2NH2

DETAILS

Sigma Aldrich - 189855

Packaging
5, 25 g in glass bottle