Home > Compound List > Compound details
84545-14-2 molecular structure
click picture or here to close

4-(chloromethyl)benzamide

ChemBase ID: 57477
Molecular Formular: C8H8ClNO
Molecular Mass: 169.60822
Monoisotopic Mass: 169.02944156
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCl)C(=O)N
Canonical SMILES:
ClCc1ccc(cc1)C(=O)N
InChI:
InChI=1S/C8H8ClNO/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H2,10,11)
InChIKey:
OVILZFVTUVWJTO-UHFFFAOYSA-N

Cite this record

CBID:57477 http://www.chembase.cn/molecule-57477.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)benzamide
IUPAC Traditional name
4-(chloromethyl)benzamide
Synonyms
4-(Chloromethyl)benzamide
CAS Number
84545-14-2
MDL Number
MFCD00175950
PubChem SID
162062240
PubChem CID
458363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 458363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.486742  H Acceptors
H Donor LogD (pH = 5.5) 1.4111276 
LogD (pH = 7.4) 1.4111282  Log P 1.4111282 
Molar Refractivity 45.0033 cm3 Polarizability 16.835846 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178 - 180°C expand Show data source
Hydrophobicity(logP)
1.217 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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