(3,4-dimethoxyphenyl)methanamine

• ChemBase ID: 89452
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: O(c1c(ccc(c1)CN)OC)C
• Canonical SMILES: COc1cc(CN)ccc1OC
• InChI: InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3
• InChIKey: DIVNUTGTTIRPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethoxyphenyl)methanamine
• IUPAC Traditional name: 3,4-dimethoxybenzylamine
• Synonyms: (3,4-dimethoxyphenyl)methanamine; 3,4-DIMETHOXYBENZYLAMINE; Veratrylamine; 3,4-Dimethoxybenzylamine 96%; 3,4-Dimethoxybenzylamine; 3,4-二甲氧基苯甲胺; 藜芦基胺; 3,4-二甲氧基苄胺

Database IDs

• CAS Number: 5763-61-1
• EC Number: 227-287-7
• MDL Number: MFCD00008116
• Beilstein Number: 511575
• PubChem SID: 24900715; 24890072; 162076332
• PubChem CID: 79832

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1967778
• LogD (pH = 7.4): -1.2023176
• Log P: 0.78367174
• Molar Refractivity: 47.4578 cm^3
• Polarizability: 18.726408 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 281-284 °C(lit.); 281-284°C; 281-284°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.109; 1.109 g/mL at 25 °C(lit.)
• Refractive Index: 1.5560; n20/D 1.556; n20/D 1.556(lit.)

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Stench/Air Sensitive/Store under Argon
• RTECS: YX7355000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 37
• Safety Statements: 26-36/37/39; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95% (GC); 97%
• Grade: technical
• Linear Formula: 3,4-(CH3O)2C6H3CH2NH2

DETAILS

MP Biomedicals - 05203049

MP Biomedicals Rare Chemical collection

Sigma Aldrich - V1309

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 94880

Caution
may contain black particles