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872091-00-4 molecular structure
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3-(1-cyano-1-methylethyl)benzoic acid

ChemBase ID: 291978
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
CC(C)(C#N)c1cccc(c1)C(=O)O
Canonical SMILES:
N#CC(c1cccc(c1)C(=O)O)(C)C
InChI:
InChI=1S/C11H11NO2/c1-11(2,7-12)9-5-3-4-8(6-9)10(13)14/h3-6H,1-2H3,(H,13,14)
InChIKey:
VSCTXXVTZNQKAX-UHFFFAOYSA-N

Cite this record

CBID:291978 http://www.chembase.cn/molecule-291978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1-cyano-1-methylethyl)benzoic acid
IUPAC Traditional name
3-(1-cyano-1-methylethyl)benzoic acid
Synonyms
3-(2-Cyanopropan-2-yl)benzoic acid
CAS Number
872091-00-4
PubChem SID
180677509
PubChem CID
57149538

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 57149538 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0263743  H Acceptors
H Donor LogD (pH = 5.5) 0.94134945 
LogD (pH = 7.4) -0.7182207  Log P 2.4255264 
Molar Refractivity 52.6766 cm3 Polarizability 19.859735 Å3
Polar Surface Area 61.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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