Home > Compound List > Compound details
5335/5/7 molecular structure
click picture or here to close

chloromethyl benzoate

ChemBase ID: 285648
Molecular Formular: C8H7ClO2
Molecular Mass: 170.59298
Monoisotopic Mass: 170.01345714
SMILES and InChIs

SMILES:
C(=O)(OCCl)c1ccccc1
Canonical SMILES:
ClCOC(=O)c1ccccc1
InChI:
InChI=1S/C8H7ClO2/c9-6-11-8(10)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey:
BOXZXICVMMSYPE-UHFFFAOYSA-N

Cite this record

CBID:285648 http://www.chembase.cn/molecule-285648.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
chloromethyl benzoate
IUPAC Traditional name
chloromethyl benzoate
Synonyms
chloromethyl benzoate
CAS Number
5335/5/7
5335-05-7
MDL Number
MFCD00040116
PubChem SID
180671179
PubChem CID
79257

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5904799  LogD (pH = 7.4) 2.5904799 
Log P 2.5904799  Molar Refractivity 42.7227 cm3
Polarizability 16.604126 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.224 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source
98% 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