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55289-04-8 molecular structure
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3-hydroxy-2-methylbenzonitrile

ChemBase ID: 294392
Molecular Formular: C8H7NO
Molecular Mass: 133.14728
Monoisotopic Mass: 133.05276385
SMILES and InChIs

SMILES:
N#Cc1cccc(O)c1C
Canonical SMILES:
N#Cc1cccc(c1C)O
InChI:
InChI=1S/C8H7NO/c1-6-7(5-9)3-2-4-8(6)10/h2-4,10H,1H3
InChIKey:
BQAMEYNBQIHQPO-UHFFFAOYSA-N

Cite this record

CBID:294392 http://www.chembase.cn/molecule-294392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-2-methylbenzonitrile
IUPAC Traditional name
3-hydroxy-2-methylbenzonitrile
Synonyms
3-Hydroxy-2-methylbenzonitrile
CAS Number
55289-04-8
MDL Number
MFCD02683035
PubChem SID
180679923
PubChem CID
22616094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD87197 Please log in.
Data Source Data ID
PubChem 22616094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.884247  H Acceptors
H Donor LogD (pH = 5.5) 2.0390198 
LogD (pH = 7.4) 2.0252697  Log P 2.0391982 
Molar Refractivity 38.8017 cm3 Polarizability 14.525974 Å3
Polar Surface Area 44.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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