[(3-methoxyphenyl)methyl]dimethylamine

• ChemBase ID: 146405
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: CN(C)Cc1cccc(c1)OC
• Canonical SMILES: COc1cccc(c1)CN(C)C
• InChI: InChI=1S/C10H15NO/c1-11(2)8-9-5-4-6-10(7-9)12-3/h4-7H,8H2,1-3H3
• InChIKey: IENUHHADGQLQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methoxyphenyl)methyl]dimethylamine
• IUPAC Traditional name: [(3-methoxyphenyl)methyl]dimethylamine
• Synonyms: 3-Methoxy-N,N-dimethylbenzylamine; 3-甲氧基-N,N-二甲基苄胺

Database IDs

• CAS Number: 15184-99-3
• MDL Number: MFCD00011530
• PubChem SID: 162240602; 24857941
• PubChem CID: 547434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2798829
• LogD (pH = 7.4): 0.42048734
• Log P: 1.7569714
• Molar Refractivity: 51.0639 cm^3
• Polarizability: 19.912857 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105 °C/13 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 0.984 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.514(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: CH3OC6H4CH2N(CH3)2

DETAILS

Sigma Aldrich - 300799

Packaging
5 g in glass bottle