2,4-dichloro-6-methoxy-1,3,5-triazine

• ChemBase ID: 149310
• Molecular Formular: C4H3Cl2N3O
• Molecular Mass: 179.99212
• Monoisotopic Mass: 178.96531709
• SMILES: COc1nc(nc(n1)Cl)Cl
• Canonical SMILES: COc1nc(Cl)nc(n1)Cl
• InChI: InChI=1S/C4H3Cl2N3O/c1-10-4-8-2(5)7-3(6)9-4/h1H3
• InChIKey: JKAPWXKZLYJQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-methoxy-1,3,5-triazine
• IUPAC Traditional name: 2,4-dichloro-6-methoxy-1,3,5-triazine
• Synonyms: 2,4-Dichloro-6-methoxy-1,3,5-triazine; 2,4-dichloro-6-methoxy-1,3,5-triazine; 2,4-二氯-6-甲氧基-1,3,5-三嗪

Database IDs

• CAS Number: 3638-04-8
• EC Number: 222-863-4
• MDL Number: MFCD00128159
• PubChem SID: 24852788; 162243478
• PubChem CID: 19267

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1939476
• LogD (pH = 7.4): 2.1939476
• Log P: 2.1939476
• Molar Refractivity: 39.928 cm^3
• Polarizability: 14.448013 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88 °C(lit.); 89 - 91°C
• Boiling Point: 132-134 °C/49 mmHg(lit.)
• Hydrophobicity(logP): 0.672

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C4H3Cl2N3O

DETAILS

Sigma Aldrich - 213535

Packaging
1, 5 g in glass bottle