4,6-dichloro-2-phenylpyrimidine

• ChemBase ID: 40457
• Molecular Formular: C10H6Cl2N2
• Molecular Mass: 225.07404
• Monoisotopic Mass: 223.99080356
• SMILES: c1(nc(cc(n1)Cl)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(Cl)nc(n1)c1ccccc1
• InChI: InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: NRFQZTCQAYEXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-phenylpyrimidine
• IUPAC Traditional name: fenclorim
• Synonyms: 2-Phenyl-4,6-dichloropyrimidine; CGA 123407; NSC 27713; Fenclorim; 4,6-Dichloro-2-phenylpyrimidine; 4,6-Dichloro-2-phenylpyrimidine; Fenclorim; 4,6-二氯-2-苯基嘧啶; 解草啶

Database IDs

• CAS Number: 3740-92-9
• MDL Number: MFCD00754193
• Beilstein Number: 142293
• PubChem SID: 162045220; 24869640
• PubChem CID: 77338

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.113238
• LogD (pH = 7.4): 4.113238
• Log P: 4.113238
• Molar Refractivity: 69.8656 cm^3
• Polarizability: 22.69094 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 92 - 93 °C; 92-93°C; 92-95°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• RTECS: UV8258400
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20-43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95+%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H6Cl2N2

DETAILS

Sigma Aldrich - 46005

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - F247500

Herbicide safener.

REFERENCES

• Lee, H., et al.: Eur. J. Med. Chem., 40, 862 (2005)
• Wright, S., et al.: Bioorg. Med. Chem. Lett., 17, 5638 (2005)
• Brazier-Hicks, M., et al.: J. Biol. Chem., 283, 21102 (2005)
• Vinggaard, A., et al.: Chem. Res. Toxicol., 21, 813 (2005)