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719-59-5 molecular structure
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2-benzoyl-4-chloroaniline

ChemBase ID: 84637
Molecular Formular: C13H10ClNO
Molecular Mass: 231.6776
Monoisotopic Mass: 231.04509163
SMILES and InChIs

SMILES:
O=C(c1cc(ccc1N)Cl)c1ccccc1
Canonical SMILES:
Clc1ccc(c(c1)C(=O)c1ccccc1)N
InChI:
InChI=1S/C13H10ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H,15H2
InChIKey:
ZUWXHHBROGLWNH-UHFFFAOYSA-N

Cite this record

CBID:84637 http://www.chembase.cn/molecule-84637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzoyl-4-chloroaniline
IUPAC Traditional name
2-amino-5-chlorobenzophenone
Synonyms
(2-Amino-5-chlorophenyl)(phenyl)methanone
2'-Amino-5'-chlorobenzophenone
4-Chloro-2-benzoylaniline
2-Amino-5-chlorobenzophenone
(2-amino-5-chlorophenyl)(phenyl)methanone
2-AMINO-5-CHLOROBENZOPHENONE
(2-Amino-5-chlorophenyl)phenylmethanone
2-Amino-5-chlorobenzylphenone
2-Benzoyl-4-chloroaniline
5-Chloro-2-aminobenzophenone
NSC 84157
Oxazepam Benzophenone
2-苯甲酰基-4-氯苯胺
2-氨基-5-氯二苯甲酮
2-氨基-5-氯苯甲酮
CAS Number
719-59-5
EC Number
211-949-7
MDL Number
MFCD00007839
Beilstein Number
475640
PubChem SID
162071753
24890879
PubChem CID
12870

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8576202  LogD (pH = 7.4) 3.8577163 
Log P 3.8577175  Molar Refractivity 66.1387 cm3
Polarizability 24.967438 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)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Bright Yellow Solid expand Show data source
Melting Point
96-97°C expand Show data source
96-98 °C(lit.) expand Show data source
96-99°C expand Show data source
Flash Point
211°C(412°F) expand Show data source
Density
1.33 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
PC4933500 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
H2NC6H3(Cl)COC6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05220137 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - A45564 external link
Packaging
25, 100 g in poly bottle
Toronto Research Chemicals - A603490 external link
A metabolite of Diazepam; it had a much weaker anticonvulsant effect.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hara, T., et al.: J. Med. Chem., 21, 263 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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