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143769-25-9 molecular structure
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2-amino-3,5-dibromo-6-chlorobenzoic acid

ChemBase ID: 89178
Molecular Formular: C7H4Br2ClNO2
Molecular Mass: 329.37316
Monoisotopic Mass: 326.82973005
SMILES and InChIs

SMILES:
OC(=O)c1c(c(cc(c1Cl)Br)Br)N
Canonical SMILES:
OC(=O)c1c(N)c(Br)cc(c1Cl)Br
InChI:
InChI=1S/C7H4Br2ClNO2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,11H2,(H,12,13)
InChIKey:
YCVONUPUCAHKJM-UHFFFAOYSA-N

Cite this record

CBID:89178 http://www.chembase.cn/molecule-89178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3,5-dibromo-6-chlorobenzoic acid
IUPAC Traditional name
2-amino-3,5-dibromo-6-chlorobenzoic acid
Synonyms
2-Amino-6-chloro-3,5-dibromobenzoic acid 98%
CAS Number
143769-25-9
MDL Number
MFCD00052697
PubChem SID
162076061
PubChem CID
2735297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR4663 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4523602  H Acceptors
H Donor LogD (pH = 5.5) 1.5105417 
LogD (pH = 7.4) 0.19187513  Log P 3.5934527 
Molar Refractivity 58.065 cm3 Polarizability 21.970114 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
212-215°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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