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3816-66-8 molecular structure
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3-hydroxy-4-methylbenzonitrile

ChemBase ID: 70272
Molecular Formular: C8H7NO
Molecular Mass: 133.14728
Monoisotopic Mass: 133.05276385
SMILES and InChIs

SMILES:
C(#N)c1cc(c(cc1)C)O
Canonical SMILES:
N#Cc1ccc(c(c1)O)C
InChI:
InChI=1S/C8H7NO/c1-6-2-3-7(5-9)4-8(6)10/h2-4,10H,1H3
InChIKey:
UXNPMDKLHYMKBZ-UHFFFAOYSA-N

Cite this record

CBID:70272 http://www.chembase.cn/molecule-70272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-4-methylbenzonitrile
IUPAC Traditional name
3-hydroxy-4-methylbenzonitrile
Synonyms
3-Hydroxy-4-methylbenzonitrile
CAS Number
3816-66-8
MDL Number
MFCD08361769
PubChem SID
162035995
PubChem CID
17750920

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.786795  H Acceptors
H Donor LogD (pH = 5.5) 2.038975 
LogD (pH = 7.4) 2.0218377  Log P 2.0391982 
Molar Refractivity 38.8017 cm3 Polarizability 14.524824 Å3
Polar Surface Area 44.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.046 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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