Home > Compound List > Compound details
100119-45-7 molecular structure
click picture or here to close

4-phenyloxane-4-carbonyl chloride

ChemBase ID: 87380
Molecular Formular: C12H13ClO2
Molecular Mass: 224.68342
Monoisotopic Mass: 224.06040734
SMILES and InChIs

SMILES:
O1CCC(c2ccccc2)(CC1)C(=O)Cl
Canonical SMILES:
ClC(=O)C1(CCOCC1)c1ccccc1
InChI:
InChI=1S/C12H13ClO2/c13-11(14)12(6-8-15-9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey:
MNCVQLSKZIVCDW-UHFFFAOYSA-N

Cite this record

CBID:87380 http://www.chembase.cn/molecule-87380.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyloxane-4-carbonyl chloride
IUPAC Traditional name
4-phenyloxane-4-carbonyl chloride
Synonyms
4-phenyltetrahydropyran-4-carbonyl chloride
4-(Chlorocarbonyl)-4-phenyltetrahydro-2H-pyran, [4-(Chlorocarbonyl)tetrahydro-2H-pyran-4-yl]benzene
4-Phenyltetrahydro-2H-pyran-4-carbonyl chloride
CAS Number
100119-45-7
MDL Number
MFCD09903692
PubChem SID
162074483
PubChem CID
24273634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24273634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.420808  LogD (pH = 7.4) 2.420808 
Log P 2.420808  Molar Refractivity 59.8489 cm3
Polarizability 23.27571 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
52-54.5°C expand Show data source
Partition Coefficient
3.371 expand Show data source
Storage Warning
Corrosive/Keep Cold/Store under Argon expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle