N,N,3-trimethylaniline

• ChemBase ID: 107162
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: CN(C)c1cc(C)ccc1
• Canonical SMILES: Cc1cccc(c1)N(C)C
• InChI: InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3
• InChIKey: CWOMTHDOJCARBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,3-trimethylaniline
• IUPAC Traditional name: M-toluidine-N,N-dimethyl
• Synonyms: N,N-DIMETHYL-m-TOLUIDINE; N,N-Dimethyl-m-toluidine; N,N-Dimethyl-3-methylaniline; N,N,3-Trimethylaniline; N,N,3-Trimethylaniline; N,N-二甲基间甲苯胺

Database IDs

• CAS Number: 121-72-2
• EC Number: 204-495-6
• MDL Number: MFCD00008305
• Beilstein Number: 1422766
• PubChem SID: 24850896; 162094278
• PubChem CID: 8488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4334872
• LogD (pH = 7.4): 2.5922594
• Log P: 2.594711
• Molar Refractivity: 45.5278 cm^3
• Polarizability: 16.95577 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -15°C
• Boiling Point: 212-215°C; 215 °C(lit.)
• Flash Point: 185 °F; 85 °C; 85°C(185°F)
• Density: 0.93 g/mL at 25 °C(lit.); 0.932
• Refractive Index: 1.5500; n20/D 1.55(lit.)

Safety Information

• RTECS: XU5798000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810; UN1708
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 23/24/25-33-52/53; R:23/24/25-33-52/53
• Safety Statements: 28-36/37-45-61; S:28-45-61-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373-H227-H402-H412; H301-H311-H331-H373-H412
• GHS Precautionary statements: P210-P301+P310-P304+P340-P320-P330-P361-P405-P501A; 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 3

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: CH3C6H4N(CH3)2

DETAILS

MP Biomedicals - 05202778

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 180777

Packaging
25 mL in glass bottle