(3,4,5-trimethoxyphenyl)methanamine

• ChemBase ID: 89453
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: O(c1c(c(cc(c1)CN)OC)OC)C
• Canonical SMILES: COc1cc(CN)cc(c1OC)OC
• InChI: InChI=1S/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3
• InChIKey: YUPUSBMJCFBHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4,5-trimethoxyphenyl)methanamine
• IUPAC Traditional name: (3,4,5-trimethoxyphenyl)methanamine
• Synonyms: 3,4,5-Trimethoxybenzylamine; 1-(3,4,5-Trimethoxyphenyl)methanamine; 3,4,5-Trimethoxybenzylamine 96%; 3,4,5-三甲氧基苄胺

Database IDs

• CAS Number: 18638-99-8
• EC Number: 242-468-0
• MDL Number: MFCD00017150
• Beilstein Number: 1107570
• PubChem SID: 162076333; 24860591
• PubChem CID: 87736

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3455963
• LogD (pH = 7.4): -1.2946547
• Log P: 0.62600046
• Molar Refractivity: 53.921 cm^3
• Polarizability: 21.250631 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-122°C/0.05m; 121 °C/0.05 mmHg(lit.); 94-97°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.155; 1.155 g/mL at 25 °C(lit.)
• Refractive Index: 1.5480; n20/D 1.548(lit.)
• Partition Coefficient: 0.60348

Safety Information

• Storage Warning: Air Sensitive; Corrosive
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 34
• Safety Statements: 23-26-36/37/39-45; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%; 98%
• Linear Formula: (CH3O)3C6H2CH2NH2

DETAILS

Sigma Aldrich - 338931

Packaging
5, 25 g in glass bottle