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13651-14-4 molecular structure
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(2,3-dimethylphenyl)methanol

ChemBase ID: 82206
Molecular Formular: C9H12O
Molecular Mass: 136.19098
Monoisotopic Mass: 136.088815
SMILES and InChIs

SMILES:
OCc1c(c(ccc1)C)C
Canonical SMILES:
OCc1cccc(c1C)C
InChI:
InChI=1S/C9H12O/c1-7-4-3-5-9(6-10)8(7)2/h3-5,10H,6H2,1-2H3
InChIKey:
ZQQIVMXQYUZKIQ-UHFFFAOYSA-N

Cite this record

CBID:82206 http://www.chembase.cn/molecule-82206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3-dimethylphenyl)methanol
IUPAC Traditional name
(2,3-dimethylphenyl)methanol
Synonyms
(2,3-Dimethylphenyl)methanol
2,3-Dimethylbenzyl alcohol
(2,3-Dimethylphenyl)methanol
CAS Number
13651-14-4
MDL Number
MFCD00046742
PubChem SID
162069325
PubChem CID
96208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.06953 
H Acceptors H Donor
LogD (pH = 5.5) 2.2327387  LogD (pH = 7.4) 2.2327387 
Log P 2.2327387  Molar Refractivity 42.9563 cm3
Polarizability 16.326553 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63-68°C expand Show data source
Boiling Point
128-131°C/13mm expand Show data source
Storage Warning
Irritant expand Show data source
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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