Home > Compound List > Compound details
52947-05-4 molecular structure
click picture or here to close

benzoyl chloride

ChemBase ID: 151398
Molecular Formular: C7H5ClO
Molecular Mass: 141.55965484
Monoisotopic Mass: 141.0062473
SMILES and InChIs

SMILES:
c1ccc(cc1)[13C](=O)Cl
Canonical SMILES:
Cl[13C](=O)c1ccccc1
InChI:
InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H/i7+1
InChIKey:
PASDCCFISLVPSO-CDYZYAPPSA-N

Cite this record

CBID:151398 http://www.chembase.cn/molecule-151398.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzoyl chloride
IUPAC Traditional name
benzoyl chloride
Synonyms
Benzoyl chloride-(carbonyl-13C)
Benzoyl chloride-α-13C
苯甲酰氯-羰基-13C
苯甲酰氯-α-13C
CAS Number
52947-05-4
MDL Number
MFCD00000654
PubChem SID
24856878
162245552
PubChem CID
11105462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
279323 external link Add to cart Please log in.
Data Source Data ID
PubChem 11105462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1641583  LogD (pH = 7.4) 2.1641583 
Log P 2.1641583  Molar Refractivity 37.1727 cm3
Polarizability 14.077384 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)
Melting Point
-1 °C(lit.) expand Show data source
Boiling Point
198 °C(lit.) expand Show data source
Flash Point
161.6 °F expand Show data source
72 °C expand Show data source
Density
1.219 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.553(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
UN Number
1736 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H311-H314-H330 expand Show data source
GHS Precautionary statements
P260-P280-P284-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 1736 8/PG 2 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 141.56 by atom % calculation expand Show data source
Linear Formula
C6H513COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 279323 external link
Packaging
1 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

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