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431888-57-2 molecular structure
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2-chloro-4-(methoxycarbonyl)benzoic acid

ChemBase ID: 289141
Molecular Formular: C9H7ClO4
Molecular Mass: 214.60248
Monoisotopic Mass: 214.00328638
SMILES and InChIs

SMILES:
COC(=O)c1cc(Cl)c(cc1)C(=O)O
Canonical SMILES:
COC(=O)c1ccc(c(c1)Cl)C(=O)O
InChI:
InChI=1S/C9H7ClO4/c1-14-9(13)5-2-3-6(8(11)12)7(10)4-5/h2-4H,1H3,(H,11,12)
InChIKey:
ICUITMASTQNLIL-UHFFFAOYSA-N

Cite this record

CBID:289141 http://www.chembase.cn/molecule-289141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(methoxycarbonyl)benzoic acid
IUPAC Traditional name
2-chloro-4-(methoxycarbonyl)benzoic acid
Synonyms
2-Chloro-4-(methoxycarbonyl)benzoic acid
CAS Number
431888-57-2
PubChem SID
180674672
PubChem CID
14372237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD216662 Please log in.
Data Source Data ID
PubChem 14372237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6136265  H Acceptors
H Donor LogD (pH = 5.5) -0.5595795 
LogD (pH = 7.4) -1.267729  Log P 2.2383504 
Molar Refractivity 50.1443 cm3 Polarizability 19.11156 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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