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42969-62-0 molecular structure
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2-{[(1-hydroxyprop-2-yn-1-yl)oxy]carbonyl}benzoic acid

ChemBase ID: 87188
Molecular Formular: C11H8O5
Molecular Mass: 220.17822
Monoisotopic Mass: 220.03717336
SMILES and InChIs

SMILES:
O=C(c1ccccc1C(=O)OC(C#C)O)O
Canonical SMILES:
C#CC(OC(=O)c1ccccc1C(=O)O)O
InChI:
InChI=1S/C11H8O5/c1-2-9(12)16-11(15)8-6-4-3-5-7(8)10(13)14/h1,3-6,9,12H,(H,13,14)
InChIKey:
WAUGKQWSQAUKPF-UHFFFAOYSA-N

Cite this record

CBID:87188 http://www.chembase.cn/molecule-87188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(1-hydroxyprop-2-yn-1-yl)oxy]carbonyl}benzoic acid
IUPAC Traditional name
2-{[(1-hydroxyprop-2-yn-1-yl)oxy]carbonyl}benzoic acid
Synonyms
3-Butyn-2-ol hydrogen phthalate
2-{[(1-Hydroxyprop-2-yn-1-yl)oxy]carbonyl}benzoic acid
CAS Number
42969-62-0
MDL Number
MFCD08445611
PubChem SID
162074304
PubChem CID
44119320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR30473 external link Add to cart Please log in.
Data Source Data ID
PubChem 44119320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0735626  H Acceptors
H Donor LogD (pH = 5.5) -0.8969255 
LogD (pH = 7.4) -1.9672192  Log P 1.4981648 
Molar Refractivity 53.9496 cm3 Polarizability 20.389826 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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