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111787-91-8 molecular structure
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(2-methyl-5-phenylfuran-3-yl)methanol

ChemBase ID: 80644
Molecular Formular: C12H12O2
Molecular Mass: 188.22248
Monoisotopic Mass: 188.08372962
SMILES and InChIs

SMILES:
o1c(cc(c1C)CO)c1ccccc1
Canonical SMILES:
OCc1cc(oc1C)c1ccccc1
InChI:
InChI=1S/C12H12O2/c1-9-11(8-13)7-12(14-9)10-5-3-2-4-6-10/h2-7,13H,8H2,1H3
InChIKey:
YDHRCRWVQWYBKB-UHFFFAOYSA-N

Cite this record

CBID:80644 http://www.chembase.cn/molecule-80644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-methyl-5-phenylfuran-3-yl)methanol
IUPAC Traditional name
(2-methyl-5-phenylfuran-3-yl)methanol
Synonyms
(2-Methyl-5-phenylfur-3-yl)methanol
3-(Hydroxymethyl)-2-methyl-5-phenylfuran
CAS Number
111787-91-8
MDL Number
MFCD02681965
PubChem SID
162067764
PubChem CID
2776433

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR23242 external link Add to cart Please log in.
Data Source Data ID
PubChem 2776433 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.450034  H Acceptors
H Donor LogD (pH = 5.5) 2.1129293 
LogD (pH = 7.4) 2.1129293  Log P 2.1129293 
Molar Refractivity 55.5507 cm3 Polarizability 22.393248 Å3
Polar Surface Area 33.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
22-23°C expand Show data source
Boiling Point
127-137°C expand Show data source
Storage Warning
Irritant/Moisture Sensitive/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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