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149506-25-2 molecular structure
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methyl 3-(4-bromophenyl)benzoate

ChemBase ID: 89586
Molecular Formular: C14H11BrO2
Molecular Mass: 291.13994
Monoisotopic Mass: 289.99424159
SMILES and InChIs

SMILES:
Brc1ccc(cc1)c1cccc(c1)C(=O)OC
Canonical SMILES:
COC(=O)c1cccc(c1)c1ccc(cc1)Br
InChI:
InChI=1S/C14H11BrO2/c1-17-14(16)12-4-2-3-11(9-12)10-5-7-13(15)8-6-10/h2-9H,1H3
InChIKey:
UTOKFKAMZICCBU-UHFFFAOYSA-N

Cite this record

CBID:89586 http://www.chembase.cn/molecule-89586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(4-bromophenyl)benzoate
IUPAC Traditional name
methyl 3-(4-bromophenyl)benzoate
Synonyms
Methyl 3-(4-bromophenyl)benzoate
4-Bromo-3'-(methoxycarbonyl)biphenyl
Methyl 4'-bromo-[1,1'-biphenyl]-3-carboxylate
4'-Bromobiphenyl-3-carboxylic acid methyl ester
Methyl 4'-bromobiphenyl-3-carboxylate
4'-溴联苯-3-甲酸甲酯
CAS Number
149506-25-2
MDL Number
MFCD05980426
PubChem SID
162076461
PubChem CID
23005260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23005260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3927007  LogD (pH = 7.4) 4.3927007 
Log P 4.3927007  Molar Refractivity 70.8423 cm3
Polarizability 28.36043 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant/Light Sensitive expand Show data source
TSCA Listed
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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