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5447-99-4 molecular structure
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3-nitropentan-2-ol

ChemBase ID: 139082
Molecular Formular: C5H11NO3
Molecular Mass: 133.14574
Monoisotopic Mass: 133.07389322
SMILES and InChIs

SMILES:
CCC(C(C)O)[N+](=O)[O-]
Canonical SMILES:
CCC([N+](=O)[O-])C(O)C
InChI:
InChI=1S/C5H11NO3/c1-3-5(4(2)7)6(8)9/h4-5,7H,3H2,1-2H3
InChIKey:
CHOTTWGZEKCPHA-UHFFFAOYSA-N

Cite this record

CBID:139082 http://www.chembase.cn/molecule-139082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitropentan-2-ol
IUPAC Traditional name
3-nitropentan-2-ol
Synonyms
3-Nitro-2-pentanol, mixture of (±)-threo and (±)-erythro
3-硝基-2-戊醇,(±)-苏形和 (±)-赤型的混合物
CAS Number
5447-99-4
EC Number
226-669-0
MDL Number
MFCD00007399
PubChem SID
24849831
162233332
PubChem CID
93005

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
159700 external link Add to cart Please log in.
Data Source Data ID
PubChem 93005 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.304658  H Acceptors
H Donor LogD (pH = 5.5) 0.684425 
LogD (pH = 7.4) 0.63415414  Log P 0.6851051 
Molar Refractivity 32.2415 cm3 Polarizability 12.556731 Å3
Polar Surface Area 66.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
60 °C/0.5 mmHg(lit.) expand Show data source
Flash Point
195.8 °F expand Show data source
91 °C expand Show data source
Density
1.075 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.443(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
C2H5CH(NO2)CH(OH)CH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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