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869950-77-6 molecular structure
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2-chloro-5-(2-chloroacetamido)benzoic acid

ChemBase ID: 312411
Molecular Formular: C9H7Cl2NO3
Molecular Mass: 248.06278
Monoisotopic Mass: 246.98029845
SMILES and InChIs

SMILES:
c1(C(=O)O)c(ccc(c1)NC(=O)CCl)Cl
Canonical SMILES:
ClCC(=O)Nc1ccc(c(c1)C(=O)O)Cl
InChI:
InChI=1S/C9H7Cl2NO3/c10-4-8(13)12-5-1-2-7(11)6(3-5)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
InChIKey:
AMMJNLFFBNGTJU-UHFFFAOYSA-N

Cite this record

CBID:312411 http://www.chembase.cn/molecule-312411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(2-chloroacetamido)benzoic acid
IUPAC Traditional name
2-chloro-5-(2-chloroacetamido)benzoic acid
Synonyms
2-chloro-5-[(chloroacetyl)amino]benzoic acid
CAS Number
869950-77-6
MDL Number
MFCD06166944

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5378469  LogD (pH = 7.4) -1.4748523 
Log P 2.0099275  Molar Refractivity 57.7352 cm3
Polarizability 21.4498 Å3 Polar Surface Area 66.4 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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