(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol

• ChemBase ID: 127397
• Molecular Formular: C17H12Cl2N2O
• Molecular Mass: 331.19598
• Monoisotopic Mass: 330.03266837
• SMILES: Clc1ccc(cc1)C(O)(c1ccccc1Cl)c1cncnc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
• InChI: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H
• InChIKey: NHOWDZOIZKMVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol
• IUPAC Traditional name: BLOC
• Synonyms: α-(2-chlorophenyl)-α-(4-chlorophenyl)-5-pyrimidinemethanol; Fenarimol; Fenarimol; 氯苯嘧啶醇

Database IDs

• CAS Number: 60168-88-9
• EC Number: 262-095-7
• MDL Number: MFCD00055325
• Beilstein Number: 5972869
• PubChem SID: 24899110; 24868979; 162221718
• PubChem CID: 43226
• Wikipedia Title: Fenarimol

CALCULATED PROPERTIES

• Acid pKa: 12.12653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9229424
• LogD (pH = 7.4): 3.9229488
• Log P: 3.922957
• Molar Refractivity: 89.5854 cm^3
• Polarizability: 33.906162 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless powder with aromatic odour
• Melting Point: 117 - 119 °C
• Boiling Point: 240 °C (Decomposition)
• Flash Point: 100 °C; 212 °F
• Vapor Pressure: 65 μ Pa (25 °C)

Safety Information

• RTECS: UV9279400
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 63-51/53-62-64
• Safety Statements: 36/37-61; R
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H361fd-H362-H411; H361-H362-H411
• GHS Precautionary statements: P263-P273-P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C17H12Cl2N2O

DETAILS

Sigma Aldrich - 45484

Legal Information
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