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83197-50-2 molecular structure
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4-(3-hydroxyprop-1-yn-1-yl)benzoic acid

ChemBase ID: 91650
Molecular Formular: C10H8O3
Molecular Mass: 176.16872
Monoisotopic Mass: 176.04734412
SMILES and InChIs

SMILES:
OCC#Cc1ccc(cc1)C(=O)O
Canonical SMILES:
OCC#Cc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C10H8O3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11H,7H2,(H,12,13)
InChIKey:
LEPOYFHYEJNVIJ-UHFFFAOYSA-N

Cite this record

CBID:91650 http://www.chembase.cn/molecule-91650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-hydroxyprop-1-yn-1-yl)benzoic acid
IUPAC Traditional name
4-(3-hydroxyprop-1-yn-1-yl)benzoic acid
Synonyms
4-(3-Hydroxyprop-1-ynyl)benzoic acid
CAS Number
83197-50-2
MDL Number
MFCD04039090
PubChem SID
162078349
PubChem CID
5201737

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 5201737 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2150097  H Acceptors
H Donor LogD (pH = 5.5) 0.03283253 
LogD (pH = 7.4) -1.6858647  Log P 1.337323 
Molar Refractivity 45.762 cm3 Polarizability 17.707474 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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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