Home > Compound List > Compound details
36823-84-4 molecular structure
click picture or here to close

4-(pentyloxy)benzoyl chloride

ChemBase ID: 56791
Molecular Formular: C12H15ClO2
Molecular Mass: 226.6993
Monoisotopic Mass: 226.0760574
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)OCCCCC)Cl
Canonical SMILES:
CCCCCOc1ccc(cc1)C(=O)Cl
InChI:
InChI=1S/C12H15ClO2/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3
InChIKey:
IBQDPNHVFRFCFK-UHFFFAOYSA-N

Cite this record

CBID:56791 http://www.chembase.cn/molecule-56791.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pentyloxy)benzoyl chloride
IUPAC Traditional name
4-(pentyloxy)benzoyl chloride
Synonyms
4-(Pentyloxy)benzoyl chloride
4-n-Amyloxybenzoyl chloride
4-n-Pentyloxybenzoyl chloride
4-正戊氧基苯甲酰氯
CAS Number
36823-84-4
EC Number
253-230-0
MDL Number
MFCD00041723
Beilstein Number
2937454
PubChem SID
162061554
PubChem CID
94910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 94910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7749548  LogD (pH = 7.4) 3.7749548 
Log P 3.7749548  Molar Refractivity 62.1105 cm3
Polarizability 23.957048 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)
Boiling Point
198-200°C/30mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Density
1.087 expand Show data source
Refractive Index
1.5430 expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-23-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
97% 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