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5731-11-3 molecular structure
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4-(4-bromophenyl)benzoic acid

ChemBase ID: 41154
Molecular Formular: C13H9BrO2
Molecular Mass: 277.11336
Monoisotopic Mass: 275.97859153
SMILES and InChIs

SMILES:
C(=O)(c1ccc(c2ccc(cc2)Br)cc1)O
Canonical SMILES:
Brc1ccc(cc1)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C13H9BrO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
InChIKey:
UTHDVFIFIMWTJQ-UHFFFAOYSA-N

Cite this record

CBID:41154 http://www.chembase.cn/molecule-41154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromophenyl)benzoic acid
IUPAC Traditional name
4-(4-bromophenyl)benzoic acid
Synonyms
4'-Bromo[1,1'-biphenyl]-4-carboxylic acid
4'-Bromo-4-carboxybiphenyl
4-(4-Bromophenyl)benzoic acid
4'-Bromo-[1,1'-biphenyl]-4-carboxylic acid
CAS Number
5731-11-3
MDL Number
MFCD00452920
PubChem SID
162045917
PubChem CID
2818388

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2818388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0711694  H Acceptors
H Donor LogD (pH = 5.5) 2.6055222 
LogD (pH = 7.4) 0.9299688  Log P 4.046807 
Molar Refractivity 66.0732 cm3 Polarizability 26.282658 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
301 - 302 °C expand Show data source
301-302°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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