Home > Compound List > Compound details
85-56-3 molecular structure
click picture or here to close

2-(4-chlorobenzoyl)benzoic acid

ChemBase ID: 89563
Molecular Formular: C14H9ClO3
Molecular Mass: 260.67246
Monoisotopic Mass: 260.02402183
SMILES and InChIs

SMILES:
O=C(c1c(cccc1)C(=O)c1ccc(cc1)Cl)O
Canonical SMILES:
Clc1ccc(cc1)C(=O)c1ccccc1C(=O)O
InChI:
InChI=1S/C14H9ClO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
InChIKey:
YWECCEXWKFHHQJ-UHFFFAOYSA-N

Cite this record

CBID:89563 http://www.chembase.cn/molecule-89563.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorobenzoyl)benzoic acid
IUPAC Traditional name
2-(4-chlorobenzoyl)benzoic acid
Synonyms
2-(4-Chlorobenzoyl)benzoic acid
o-(4-Chlorobenzoyl)benzoic Acid
2-(p-Chlorobenzoyl)benzoic Acid
4-Chlorobenzophenone-2'-carboxylic Acid
2-(4-Chlorobenzoyl)benzoic Acid
NSC 7825
2-(4'-Chlorobenzoyl)benzoic Acid
2-(4-Chlorobenzoyl)benzoic acid
o-(p-CHLOROBENZOYL)BENZOIC ACID
2-Carboxy-4'-chlorobenzophenone
2-(4-氯苯甲酰)苯甲酸
CAS Number
85-56-3
EC Number
201-615-9
MDL Number
MFCD00002474
Beilstein Number
649894
PubChem SID
24852765
162076440
PubChem CID
66564

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.469904  H Acceptors
H Donor LogD (pH = 5.5) 1.6736373 
LogD (pH = 7.4) 0.31006944  Log P 3.6942265 
Molar Refractivity 68.6945 cm3 Polarizability 26.185797 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
143-146°C expand Show data source
149-150 °C(lit.) expand Show data source
149-150°C expand Show data source
149-151°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Irritant 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
26-37 expand Show data source
26-37/39 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
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
ClC6H4COC6H4CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214262 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 213047 external link
Packaging
50 g in glass bottle

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