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1129-06-2 molecular structure
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3-cyclopropylbenzoic acid

ChemBase ID: 796985
Molecular Formular: C10H10O2
Molecular Mass: 162.1852
Monoisotopic Mass: 162.06807956
SMILES and InChIs

SMILES:
c1(C(=O)O)cc(ccc1)C1CC1
Canonical SMILES:
OC(=O)c1cccc(c1)C1CC1
InChI:
InChI=1S/C10H10O2/c11-10(12)9-3-1-2-8(6-9)7-4-5-7/h1-3,6-7H,4-5H2,(H,11,12)
InChIKey:
RQRAQQYDNSRVRK-UHFFFAOYSA-N

Cite this record

CBID:796985 http://www.chembase.cn/molecule-796985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyclopropylbenzoic acid
IUPAC Traditional name
3-cyclopropylbenzoic acid
Synonyms
3-Cyclopropylbenzoic acid
CAS Number
1129-06-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.064474  H Acceptors
H Donor LogD (pH = 5.5) 0.964424 
LogD (pH = 7.4) -0.708818  Log P 2.412112 
Molar Refractivity 45.7028 cm3 Polarizability 17.36764 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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