3-methoxy-N-methylaniline

• ChemBase ID: 141951
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: CNc1cccc(c1)OC
• Canonical SMILES: CNc1cccc(c1)OC
• InChI: InChI=1S/C8H11NO/c1-9-7-4-3-5-8(6-7)10-2/h3-6,9H,1-2H3
• InChIKey: ZFMZSZMUFWRAOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-methylaniline
• IUPAC Traditional name: 3-methoxy-N-methylaniline
• Synonyms: 3-Methoxy-N-Methylaniline; N-Methyl-m-anisidine; 3-Methoxy-N-methylaniline; N-甲基-间茴香胺; 3-甲氧基-N-甲基苯胺

Database IDs

• CAS Number: 14318-66-2
• EC Number: 238-259-9
• MDL Number: MFCD05665953
• PubChem SID: 162236183; 24882364
• PubChem CID: 84349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2651036
• LogD (pH = 7.4): 1.2880521
• Log P: 1.2883527
• Molar Refractivity: 42.715 cm^3
• Polarizability: 15.829638 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 239-240 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.049 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5690(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-43
• Safety Statements: 37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H11NO

DETAILS

Sigma Aldrich - 630934

Packaging
1, 5 g in glass bottle