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345965-52-8 molecular structure
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1-(4-bromophenyl)cyclopropane-1-carboxylic acid

ChemBase ID: 253681
Molecular Formular: C10H9BrO2
Molecular Mass: 241.08126
Monoisotopic Mass: 239.97859153
SMILES and InChIs

SMILES:
C1(CC1)(C(=O)O)c1ccc(cc1)Br
Canonical SMILES:
OC(=O)C1(CC1)c1ccc(cc1)Br
InChI:
InChI=1S/C10H9BrO2/c11-8-3-1-7(2-4-8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)
InChIKey:
BYJIXWOWTNEVFO-UHFFFAOYSA-N

Cite this record

CBID:253681 http://www.chembase.cn/molecule-253681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromophenyl)cyclopropane-1-carboxylic acid
IUPAC Traditional name
1-(4-bromophenyl)cyclopropane-1-carboxylic acid
Synonyms
1-(4-bromophenyl)cyclopropanecarboxylic acid
CAS Number
345965-52-8
MDL Number
MFCD07374439
PubChem SID
164309591
PubChem CID
16227966

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16227966 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2197688  H Acceptors
H Donor LogD (pH = 5.5) 0.7563189 
LogD (pH = 7.4) -0.42687842  Log P 3.0150213 
Molar Refractivity 52.2617 cm3 Polarizability 20.336155 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
155 - 157°C expand Show data source
Hydrophobicity(logP)
2.621 expand Show data source
Purity
95% 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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