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85-54-1 molecular structure
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2-(4-chloro-3-nitrobenzoyl)benzoic acid

ChemBase ID: 85593
Molecular Formular: C14H8ClNO5
Molecular Mass: 305.67002
Monoisotopic Mass: 305.00910004
SMILES and InChIs

SMILES:
[N+](=O)(c1c(ccc(c1)C(=O)c1ccccc1C(=O)O)Cl)[O-]
Canonical SMILES:
O=C(c1ccccc1C(=O)O)c1ccc(c(c1)[N+](=O)[O-])Cl
InChI:
InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
InChIKey:
RITAQDHCJBLSSL-UHFFFAOYSA-N

Cite this record

CBID:85593 http://www.chembase.cn/molecule-85593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chloro-3-nitrobenzoyl)benzoic acid
IUPAC Traditional name
2-(4-chloro-3-nitrobenzoyl)benzoic acid
Synonyms
4'-Chloro-3'-nitrobenzophenone-2-carboxylic acid
2-(4-chloro-3-nitrobenzoyl)benzoic acid
2-(4-Chloro-3-nitrobenzoyl)benzoic acid
2-(4-氯-3-硝基苯甲酰)苯甲酸
CAS Number
85-54-1
EC Number
201-613-8
MDL Number
MFCD00007082
PubChem SID
162072709
24851747
PubChem CID
66562

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4292197  H Acceptors
H Donor LogD (pH = 5.5) 1.5746036 
LogD (pH = 7.4) 0.23886801  Log P 3.6342106 
Molar Refractivity 75.015 cm3 Polarizability 28.19216 Å3
Polar Surface Area 97.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198-201 °C(lit.) expand Show data source
198-201°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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
97% expand Show data source
98% expand Show data source
Linear Formula
ClC6H3(NO2)COC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 196266 external link
Packaging
1 g in glass bottle
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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