4,6-dimethylpyrimidine

• ChemBase ID: 150967
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: Cc1cc(ncn1)C
• Canonical SMILES: Cc1ncnc(c1)C
• InChI: InChI=1S/C6H8N2/c1-5-3-6(2)8-4-7-5/h3-4H,1-2H3
• InChIKey: LSBIUXKNVUBKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylpyrimidine
• IUPAC Traditional name: 4,6-dimethylpyrimidine
• Synonyms: 4,6-Dimethylpyrimidine; 4,6-dimethylpyrimidine; 4,6-DiMethyl-pyriMidine; 4,6-二甲基嘧啶

Database IDs

• CAS Number: 1558-17-4
• EC Number: 216-314-8
• MDL Number: MFCD00006116
• Beilstein Number: 107068
• PubChem SID: 162245126; 24893553
• PubChem CID: 15257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30983216
• LogD (pH = 7.4): 0.31244242
• Log P: 0.3124758
• Molar Refractivity: 31.9053 cm^3
• Polarizability: 12.062875 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153-155°C; 154 °C(lit.)
• Flash Point: 114.8 °F; 46 °C; 46°C(114°F)
• Density: 0.98 g/mL at 25 °C(lit.); 0.980
• Refractive Index: 1.4900; n20/D 1.490; n20/D 1.490(lit.)
• Hydrophobicity(logP): 0.686

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥90% (GC); ≥93%; 94%; 95%; 95+%; 98%
• Grade: technical; technical grade
• Empirical Formula (Hill Notation): C6H8N2

DETAILS

Sigma Aldrich - D183202

Packaging
10 g in glass bottle