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15341-08-9 molecular structure
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(6-nitro-2H-1,3-benzodioxol-5-yl)methanol

ChemBase ID: 138611
Molecular Formular: C8H7NO5
Molecular Mass: 197.14488
Monoisotopic Mass: 197.03242233
SMILES and InChIs

SMILES:
c1c(c(cc2c1OCO2)[N+](=O)[O-])CO
Canonical SMILES:
OCc1cc2OCOc2cc1[N+](=O)[O-]
InChI:
InChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2
InChIKey:
XSKQKDTZQNFCCB-UHFFFAOYSA-N

Cite this record

CBID:138611 http://www.chembase.cn/molecule-138611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-nitro-2H-1,3-benzodioxol-5-yl)methanol
IUPAC Traditional name
(6-nitro-2H-1,3-benzodioxol-5-yl)methanol
Synonyms
6-Nitropiperonyl alcohol
4,5-Methylenedioxy-2-nitrobenzyl alcohol
3,4-Methylenedioxy-6-nitrobenzyl alcohol
6-硝基胡椒基醇
6-硝基-3,4-亚甲基二氧苄乙醇
CAS Number
15341-08-9
EC Number
239-376-8
MDL Number
MFCD00005825
Beilstein Number
13749
PubChem SID
162232864
PubChem CID
519111

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 519111 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 0.7691137 
LogD (pH = 7.4) 0.76911366  Log P 0.7691137 
Molar Refractivity 44.9613 cm3 Polarizability 17.287102 Å3
Polar Surface Area 81.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.176931 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121-125°C expand Show data source
Storage Warning
Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C8H7NO5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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