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56961-30-9 molecular structure
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2-chloro-5-hydroxybenzoic acid

ChemBase ID: 52912
Molecular Formular: C7H5ClO3
Molecular Mass: 172.5658
Monoisotopic Mass: 171.9927217
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(=O)O)Cl)O
Canonical SMILES:
Oc1ccc(c(c1)C(=O)O)Cl
InChI:
InChI=1S/C7H5ClO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,(H,10,11)
InChIKey:
UTVCLUZQPSRKMY-UHFFFAOYSA-N

Cite this record

CBID:52912 http://www.chembase.cn/molecule-52912.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-hydroxybenzoic acid
IUPAC Traditional name
2-chloro-5-hydroxybenzoic acid
Synonyms
2-Chloro-5-hydroxybenzoic acid
2-Chloro-5-hydroxybenzoic acid
3-Carboxy-4-chlorophenol
2-Chloro-5-hydroxybenzoic acid 98%
2-氯-5-羟基苯甲酸
CAS Number
56961-30-9
EC Number
None
MDL Number
MFCD04038818
PubChem SID
162057675
PubChem CID
458210

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.824711  H Acceptors
H Donor LogD (pH = 5.5) -0.688157 
LogD (pH = 7.4) -1.570991  Log P 1.931308 
Molar Refractivity 40.0999 cm3 Polarizability 15.259667 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178-180°C expand Show data source
178-180°C 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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