(2,4,6-trimethoxyphenyl)methanamine hydrochloride

• ChemBase ID: 145132
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: COc1cc(c(c(c1)OC)CN)OC.Cl
• Canonical SMILES: COc1cc(OC)cc(c1CN)OC.Cl
• InChI: InChI=1S/C10H15NO3.ClH/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3;/h4-5H,6,11H2,1-3H3;1H
• InChIKey: BLFRMOOGAICNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trimethoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (2,4,6-trimethoxyphenyl)methanamine hydrochloride
• Synonyms: 2,4,6-Trimethoxybenzylamine hydrochloride; 2,4,6-三甲氧基苄胺 盐酸盐

Database IDs

• CAS Number: 146548-59-6
• MDL Number: MFCD00012855
• PubChem SID: 24858152; 162239342
• PubChem CID: 16211914

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0535522
• LogD (pH = 7.4): -0.44100448
• Log P: 0.62600046
• Molar Refractivity: 53.921 cm^3
• Polarizability: 21.24808 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-207 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 98%
• Linear Formula: (CH3O)3C6H2CH2NH2·HCl

DETAILS

Sigma Aldrich - 300985

Packaging
1, 5 g in glass bottle