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844891-12-9 molecular structure
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4-(3-bromophenyl)-2-methylpyrimidine

ChemBase ID: 92900
Molecular Formular: C11H9BrN2
Molecular Mass: 249.10656
Monoisotopic Mass: 247.9949103
SMILES and InChIs

SMILES:
n1ccc(nc1C)c1cc(ccc1)Br
Canonical SMILES:
Brc1cccc(c1)c1ccnc(n1)C
InChI:
InChI=1S/C11H9BrN2/c1-8-13-6-5-11(14-8)9-3-2-4-10(12)7-9/h2-7H,1H3
InChIKey:
XNQMPOHPMGKBOX-UHFFFAOYSA-N

Cite this record

CBID:92900 http://www.chembase.cn/molecule-92900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-bromophenyl)-2-methylpyrimidine
IUPAC Traditional name
4-(3-bromophenyl)-2-methylpyrimidine
Synonyms
4-(3-Bromophenyl)-2-methylpyrimidine
4-(3-Bromophenyl)-2-methyl pyrimidine 95%
CAS Number
844891-12-9
MDL Number
MFCD06659074
PubChem SID
162079598
PubChem CID
2795541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3688834  LogD (pH = 7.4) 3.370515 
Log P 3.3705359  Molar Refractivity 59.7337 cm3
Polarizability 23.9237 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
66-69°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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