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53984-36-4 molecular structure
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3-chloro-5-hydroxybenzoic acid

ChemBase ID: 812846
Molecular Formular: C7H5ClO3
Molecular Mass: 172.5658
Monoisotopic Mass: 171.9927217
SMILES and InChIs

SMILES:
c1(C(=O)O)cc(cc(c1)O)Cl
Canonical SMILES:
Oc1cc(Cl)cc(c1)C(=O)O
InChI:
InChI=1S/C7H5ClO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,(H,10,11)
InChIKey:
RJOLIYHZZKAIET-UHFFFAOYSA-N

Cite this record

CBID:812846 http://www.chembase.cn/molecule-812846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5-hydroxybenzoic acid
IUPAC Traditional name
3-chloro-5-hydroxybenzoic acid
Synonyms
3-CHLORO-5-HYDROXYBENZOIC ACID
CAS Number
53984-36-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33585 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33585 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.666587  H Acceptors
H Donor LogD (pH = 5.5) 0.100029245 
LogD (pH = 7.4) -1.4033237  Log P 1.931308 
Molar Refractivity 40.0999 cm3 Polarizability 15.249882 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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