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926261-31-6 molecular structure
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1-(3-bromophenyl)cyclobutane-1-carboxylic acid

ChemBase ID: 90659
Molecular Formular: C11H11BrO2
Molecular Mass: 255.10784
Monoisotopic Mass: 253.99424159
SMILES and InChIs

SMILES:
OC(=O)C1(c2cccc(c2)Br)CCC1
Canonical SMILES:
Brc1cccc(c1)C1(CCC1)C(=O)O
InChI:
InChI=1S/C11H11BrO2/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3-4,7H,2,5-6H2,(H,13,14)
InChIKey:
VCJRGYDROYTPHN-UHFFFAOYSA-N

Cite this record

CBID:90659 http://www.chembase.cn/molecule-90659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromophenyl)cyclobutane-1-carboxylic acid
IUPAC Traditional name
1-(3-bromophenyl)cyclobutane-1-carboxylic acid
Synonyms
1-(3-Bromophenyl)-1-carboxycyclobutane
1-(1-Carboxycyclobut-1-yl)-3-bromobenzene
1-(3-Bromophenyl)cyclobutane-1-carboxylic acid
1-(3-BROMOPHENYL)CYCLOBUTANECARBOXYLIC ACID
CAS Number
926261-31-6
MDL Number
MFCD08443228
PubChem SID
162077435
PubChem CID
16769973

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16769973 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3250997  H Acceptors
H Donor LogD (pH = 5.5) 1.3005803 
LogD (pH = 7.4) 0.038927495  Log P 3.45959 
Molar Refractivity 56.8627 cm3 Polarizability 22.147684 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)
Hydrophobicity(logP)
3.18 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive 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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