Home > Compound List > Compound details
63878-73-9 molecular structure
click picture or here to close

(2-fluoro-5-nitrophenyl)methanol

ChemBase ID: 50707
Molecular Formular: C7H6FNO3
Molecular Mass: 171.1258432
Monoisotopic Mass: 171.03317128
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(cc1)F)CO)[O-]
Canonical SMILES:
OCc1cc(ccc1F)[N+](=O)[O-]
InChI:
InChI=1S/C7H6FNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-3,10H,4H2
InChIKey:
IFIOUOYJVOSTFH-UHFFFAOYSA-N

Cite this record

CBID:50707 http://www.chembase.cn/molecule-50707.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-fluoro-5-nitrophenyl)methanol
IUPAC Traditional name
(2-fluoro-5-nitrophenyl)methanol
Synonyms
(2-Fluoro-5-nitrophenyl)methanol
(2-Fluoro-5-nitrophenyl)methanol
2-Fluoro-5-nitrobenzyl alcohol
2-Fluoro-5-nitrobenzyl alcohol
2-氟-5-硝基苄醇
CAS Number
63878-73-9
MDL Number
MFCD02683502
PubChem SID
162055470
24874635
PubChem CID
4437169

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.153223  H Acceptors
H Donor LogD (pH = 5.5) 1.2885822 
LogD (pH = 7.4) 1.2885821  Log P 1.2885822 
Molar Refractivity 40.415 cm3 Polarizability 14.493141 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)
Melting Point
68-71 °C(lit.) expand Show data source
69 - 70 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
96% expand Show data source
Linear Formula
FC6H3(NO2)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 527653 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle