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6388-47-2 molecular structure
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2-amino-3-chlorobenzoic acid

ChemBase ID: 68301
Molecular Formular: C7H6ClNO2
Molecular Mass: 171.58104
Monoisotopic Mass: 171.00870612
SMILES and InChIs

SMILES:
C(=O)(c1c(c(ccc1)Cl)N)O
Canonical SMILES:
OC(=O)c1cccc(c1N)Cl
InChI:
InChI=1S/C7H6ClNO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H,10,11)
InChIKey:
LWUAMROXVQLJKA-UHFFFAOYSA-N

Cite this record

CBID:68301 http://www.chembase.cn/molecule-68301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-chlorobenzoic acid
IUPAC Traditional name
2-amino-3-chlorobenzoic acid
Synonyms
2-Amino-3-chlorobenzoic acid
2-Amino-3-chlorobenzoic acid
2-Amino-3-chloro-benzoic Acid
3-Chloroanthranilic acid
3-Chloro-2-aminobenzoic Acid
NSC 20671
3-氯邻氨基苯甲酸
2-氨基-3-氯苯甲酸
CAS Number
6388-47-2
EC Number
228-996-4
MDL Number
MFCD00134229
PubChem SID
24862302
162034033
PubChem CID
80807

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.518473  H Acceptors
H Donor LogD (pH = 5.5) 1.0204021 
LogD (pH = 7.4) -0.7479504  Log P 2.0559475 
Molar Refractivity 42.8194 cm3 Polarizability 15.746098 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanaol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
189 - 191°C expand Show data source
189-191 °C(lit.) expand Show data source
189-191°C expand Show data source
193-195°C expand Show data source
Hydrophobicity(logP)
2.048 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
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
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
H2NC6H3(Cl)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 362271 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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