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52784-31-3 molecular structure
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3-phenylcyclobutan-1-one

ChemBase ID: 91412
Molecular Formular: C10H10O
Molecular Mass: 146.1858
Monoisotopic Mass: 146.07316494
SMILES and InChIs

SMILES:
O=C1CC(C1)c1ccccc1
Canonical SMILES:
O=C1CC(C1)c1ccccc1
InChI:
InChI=1S/C10H10O/c11-10-6-9(7-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey:
BVQSFCUGCAZOJQ-UHFFFAOYSA-N

Cite this record

CBID:91412 http://www.chembase.cn/molecule-91412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenylcyclobutan-1-one
IUPAC Traditional name
3-phenylcyclobutan-1-one
Synonyms
3-Phenylcyclobutanone
1-Oxo-3-phenylcyclobutane
3-Phenylcyclobutan-1-one
3-phenylcyclobutanone
3-苯基环丁酮
CAS Number
52784-31-3
MDL Number
MFCD04038993
PubChem SID
162078111
PubChem CID
142963

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.501875  H Acceptors
H Donor LogD (pH = 5.5) 2.01988 
LogD (pH = 7.4) 2.01988  Log P 2.01988 
Molar Refractivity 43.689 cm3 Polarizability 17.046747 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
n20/D 1.544 expand Show data source
Hydrophobicity(logP)
1.305 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C10H10O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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