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14790-42-2 molecular structure
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4-chloro-2-phenylpyrimidine

ChemBase ID: 63554
Molecular Formular: C10H7ClN2
Molecular Mass: 190.62898
Monoisotopic Mass: 190.02977591
SMILES and InChIs

SMILES:
c1(nccc(Cl)n1)c1ccccc1
Canonical SMILES:
Clc1ccnc(n1)c1ccccc1
InChI:
InChI=1S/C10H7ClN2/c11-9-6-7-12-10(13-9)8-4-2-1-3-5-8/h1-7H
InChIKey:
RDLQLVAVVVLVEW-UHFFFAOYSA-N

Cite this record

CBID:63554 http://www.chembase.cn/molecule-63554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-phenylpyrimidine
IUPAC Traditional name
4-chloro-2-phenylpyrimidine
Synonyms
4-Chloro-2-phenyl-pyrimidine
4-chloro-2-phenylpyrimidine
CAS Number
14790-42-2
MDL Number
MFCD00234601
PubChem SID
162029293
PubChem CID
259157

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2555847  LogD (pH = 7.4) 3.2556493 
Log P 3.2556503  Molar Refractivity 63.9995 cm3
Polarizability 20.747187 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69 - 71°C expand Show data source
Hydrophobicity(logP)
2.537 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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