(2,4-dimethoxyphenyl)methanamine

• ChemBase ID: 34349
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1cc(c(cc1OC)OC)CN
• Canonical SMILES: COc1cc(OC)ccc1CN
• InChI: InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,6,10H2,1-2H3
• InChIKey: QOWBXWFYRXSBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethoxyphenyl)methanamine
• IUPAC Traditional name: (2,4-dimethoxyphenyl)methanamine
• Synonyms: 2,4-Dimethoxybenzylamine; 1-(2,4-Dimethoxyphenyl)methanamine; 2,4-Dimethoxybenzylamine; (2,4-dimethoxyphenyl)methanamine; 2,4-二甲氧基苄胺

Database IDs

• CAS Number: 20781-20-8
• MDL Number: MFCD00052393
• PubChem SID: 160997656; 24867094
• PubChem CID: 597250

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1100907
• LogD (pH = 7.4): -0.7687591
• Log P: 0.78367174
• Molar Refractivity: 47.4578 cm^3
• Polarizability: 18.725096 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Boiling Point: 140 °C/1 mmHg(lit.); 140°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.113; 1.113 g/mL at 25 °C(lit.)
• Refractive Index: 1.5490; n20/D 1.549(lit.)
• Hydrophobicity(logP): 1.102

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: 95%; 95+%; 96%; 98%
• Linear Formula: (CH3O)2C6H3CH2NH2

DETAILS

Sigma Aldrich - 432725

Application
Amine nucleophile used in a study of the 1,4- reactivity of 5-bromo-2-indene-1-one.1
Used to synthesize anti-HIV-1 agents.
Packaging
5, 25 mL in glass bottle