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7765-97-1 molecular structure
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3-(2-hydroxypropan-2-yl)phenol

ChemBase ID: 294351
Molecular Formular: C9H12O2
Molecular Mass: 152.19038
Monoisotopic Mass: 152.08372962
SMILES and InChIs

SMILES:
Oc1cccc(C(C)(O)C)c1
Canonical SMILES:
Oc1cccc(c1)C(O)(C)C
InChI:
InChI=1S/C9H12O2/c1-9(2,11)7-4-3-5-8(10)6-7/h3-6,10-11H,1-2H3
InChIKey:
KNCICOZTHWGRMY-UHFFFAOYSA-N

Cite this record

CBID:294351 http://www.chembase.cn/molecule-294351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-hydroxypropan-2-yl)phenol
IUPAC Traditional name
3-(2-hydroxypropan-2-yl)phenol
Synonyms
3-(2-Hydroxypropan-2-yl)phenol
CAS Number
7765-97-1
MDL Number
MFCD07437957
PubChem SID
180679882
PubChem CID
458142

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD79414 Please log in.
Data Source Data ID
PubChem 458142 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.356267  H Acceptors
H Donor LogD (pH = 5.5) 1.5994223 
LogD (pH = 7.4) 1.5947342  Log P 1.5994824 
Molar Refractivity 43.9118 cm3 Polarizability 17.067165 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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