Home > Compound List > Compound details
227609-86-1 molecular structure
click picture or here to close

(3-amino-4-fluorophenyl)methanol

ChemBase ID: 44494
Molecular Formular: C7H8FNO
Molecular Mass: 141.1429232
Monoisotopic Mass: 141.0589921
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CO)F)N
Canonical SMILES:
OCc1ccc(c(c1)N)F
InChI:
InChI=1S/C7H8FNO/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4,9H2
InChIKey:
REROQYYZGYOCBU-UHFFFAOYSA-N

Cite this record

CBID:44494 http://www.chembase.cn/molecule-44494.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-amino-4-fluorophenyl)methanol
IUPAC Traditional name
(3-amino-4-fluorophenyl)methanol
Synonyms
(3-Amino-4-fluorophenyl)methanol
(3-Amino-4-fluorophenyl)methanol
2-Fluoro-5-(hydroxymethyl)aniline
3-Amino-4-fluorobenzyl alcohol
CAS Number
227609-86-1
MDL Number
MFCD09865016
PubChem SID
162049257
PubChem CID
13563644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13563644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.061255  H Acceptors
H Donor LogD (pH = 5.5) 0.519462 
LogD (pH = 7.4) 0.51966935  Log P 0.51967204 
Molar Refractivity 37.7907 cm3 Polarizability 13.620371 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76 - 78 °C expand Show data source
76-78°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

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