N,N,2-trimethylaniline

• ChemBase ID: 151207
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: Cc1ccccc1N(C)C
• Canonical SMILES: CN(c1ccccc1C)C
• InChI: InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3
• InChIKey: JDEJGVSZUIJWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,2-trimethylaniline
• IUPAC Traditional name: N,N-dimethyl-O-toluidine
• Synonyms: N,N-Dimethyl-o-toluidine; N,N-二甲基邻甲苯胺

Database IDs

• CAS Number: 609-72-3
• EC Number: 210-199-8
• MDL Number: MFCD00035789
• PubChem SID: 24865677; 162245364
• PubChem CID: 11869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4232097
• LogD (pH = 7.4): 2.5920706
• Log P: 2.594711
• Molar Refractivity: 45.5278 cm^3
• Polarizability: 16.955837 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76 °C/18 mmHg(lit.)
• Flash Point: 145.4 °F; 63 °C
• Density: 0.929 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.525(lit.)

Safety Information

• RTECS: XU5800000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-33-52/53
• Safety Statements: 28-36/37-45-61
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H412
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: 99%
• Linear Formula: CH3C6H4N(CH3)2

DETAILS

Sigma Aldrich - 409928

Packaging
250 mL in glass bottle