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61266-32-8 molecular structure
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3-(4-nitrophenyl)prop-2-yn-1-ol

ChemBase ID: 91758
Molecular Formular: C9H7NO3
Molecular Mass: 177.15678
Monoisotopic Mass: 177.04259309
SMILES and InChIs

SMILES:
OCC#Cc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
OCC#Cc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11H,7H2
InChIKey:
IVTAMNNBGCKOBI-UHFFFAOYSA-N

Cite this record

CBID:91758 http://www.chembase.cn/molecule-91758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-nitrophenyl)prop-2-yn-1-ol
IUPAC Traditional name
3-(4-nitrophenyl)prop-2-yn-1-ol
Synonyms
3-(4-Nitrophenyl)prop-2-yn-1-ol
CAS Number
61266-32-8
MDL Number
MFCD00168844
PubChem SID
162078457
PubChem CID
5033713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7581 external link Add to cart Please log in.
Data Source Data ID
PubChem 5033713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.103718  H Acceptors
H Donor LogD (pH = 5.5) 1.6197243 
LogD (pH = 7.4) 1.6197242  Log P 1.6197243 
Molar Refractivity 45.8305 cm3 Polarizability 17.259115 Å3
Polar Surface Area 66.05 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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