Home > Compound List > Compound details
610-99-1 molecular structure
click picture or here to close

1-(2-hydroxyphenyl)propan-1-one

ChemBase ID: 123368
Molecular Formular: C9H10O2
Molecular Mass: 150.1745
Monoisotopic Mass: 150.06807956
SMILES and InChIs

SMILES:
c1(C(=O)CC)c(O)cccc1
Canonical SMILES:
CCC(=O)c1ccccc1O
InChI:
InChI=1S/C9H10O2/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,11H,2H2,1H3
InChIKey:
KDUWXMIHHIVXER-UHFFFAOYSA-N

Cite this record

CBID:123368 http://www.chembase.cn/molecule-123368.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxyphenyl)propan-1-one
IUPAC Traditional name
O-hydroxypropiophenone
Synonyms
2-(Propionyl)phenol
2′-Hydroxypropiophenone
1-(2-hydroxyphenyl)propan-1-one
2'-Hydroxypropiophenone
2-(丙酰基)苯酚
2′-羟基苯丙酮
2'-羟基苯丙酮
CAS Number
610-99-1
EC Number
210-244-1
MDL Number
MFCD00002220
Beilstein Number
1860264
PubChem SID
162217721
24895694
PubChem CID
69133

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.135123  H Acceptors
H Donor LogD (pH = 5.5) 2.577764 
LogD (pH = 7.4) 2.570002  Log P 2.577864 
Molar Refractivity 43.0686 cm3 Polarizability 16.507244 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
115 °C/15 mmHg(lit.) expand Show data source
115°C/15mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.094 expand Show data source
1.094 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5470 expand Show data source
n20/D 1.548(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
HOC6H4COC2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H55103 external link
Packaging
5, 25 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