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2349-70-4 molecular structure
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2-ethylbenzene-1,4-diol

ChemBase ID: 293943
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
Oc1ccc(O)cc1CC
Canonical SMILES:
CCc1cc(O)ccc1O
InChI:
InChI=1S/C8H10O2/c1-2-6-5-7(9)3-4-8(6)10/h3-5,9-10H,2H2,1H3
InChIKey:
VJIDDJAKLVOBSE-UHFFFAOYSA-N

Cite this record

CBID:293943 http://www.chembase.cn/molecule-293943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethylbenzene-1,4-diol
IUPAC Traditional name
2-ethylbenzene-1,4-diol
Synonyms
2-Ethylbenzene-1,4-diol
CAS Number
2349-70-4
MDL Number
MFCD00017398
PubChem SID
180679474
PubChem CID
3083760

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD5231 Please log in.
Data Source Data ID
PubChem 3083760 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.872856  H Acceptors
H Donor LogD (pH = 5.5) 2.324087 
LogD (pH = 7.4) 2.3226533  Log P 2.3241053 
Molar Refractivity 39.662 cm3 Polarizability 15.139492 Å3
Polar Surface Area 40.46 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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