2,4,5-trimethylaniline

• ChemBase ID: 84682
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: Nc1c(cc(c(c1)C)C)C
• Canonical SMILES: Cc1cc(N)c(cc1C)C
• InChI: InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3
• InChIKey: BMIPMKQAAJKBKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethylaniline
• IUPAC Traditional name: 2,4,5-trimethylaniline
• Synonyms: Pseudocumidine; 2,4,5-Trimethylaniline; 2,4,5-Trimethylaniline solution; PSEUDOCUMIDINE; 2,4,5-三甲基苯胺 溶液

Database IDs

• CAS Number: 137-17-7
• EC Number: 200-835-2
• MDL Number: MFCD00025201
• Beilstein Number: 2352436
• PubChem SID: 24860065; 162071798
• PubChem CID: 8717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5725276
• LogD (pH = 7.4): 2.6829748
• Log P: 2.6845841
• Molar Refractivity: 45.882 cm^3
• Polarizability: 16.793442 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68°C
• Flash Point: 23 °F; -5 °C
• Density: 0.78 g/mL

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H13N

DETAILS

Sigma Aldrich - 31039

Legal Information
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