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60168-88-9 molecular structure
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(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol

ChemBase ID: 127397
Molecular Formular: C17H12Cl2N2O
Molecular Mass: 331.19598
Monoisotopic Mass: 330.03266837
SMILES and InChIs

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

Cite this record

CBID:127397 http://www.chembase.cn/molecule-127397.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.12653  H Acceptors
H Donor LogD (pH = 5.5) 3.9229424 
LogD (pH = 7.4) 3.9229488  Log P 3.922957 
Molar Refractivity 89.5854 cm3 Polarizability 33.906162 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Colorless powder with aromatic odour expand Show data source
Melting Point
117 - 119 °C expand Show data source
Boiling Point
240 °C (Decomposition) expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
Vapor Pressure
65 μ Pa (25 °C) expand Show data source
RTECS
UV9279400 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
63-51/53-62-64 expand Show data source
Safety Statements
36/37-61 expand Show data source
R expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H361fd-H362-H411 expand Show data source
H361-H362-H411 expand Show data source
GHS Precautionary statements
P263-P273-P281 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
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 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 100 mg expand Show data source
Empirical Formula (Hill Notation)
C17H12Cl2N2O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45484 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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