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13398-94-2 molecular structure
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3-(2-hydroxyethyl)phenol

ChemBase ID: 150659
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
c1cc(cc(c1)O)CCO
Canonical SMILES:
OCCc1cccc(c1)O
InChI:
InChI=1S/C8H10O2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,9-10H,4-5H2
InChIKey:
AMQIPHZFLIDOCB-UHFFFAOYSA-N

Cite this record

CBID:150659 http://www.chembase.cn/molecule-150659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-hydroxyethyl)phenol
IUPAC Traditional name
3-(2-hydroxyethyl)phenol
Synonyms
3-Hydroxyphenethyl alcohol
2-(3-Hydroxyphenyl)ethanol
3-羟基苯乙醇
2-(3-羟基苯基)乙醇
CAS Number
13398-94-2
EC Number
236-485-2
MDL Number
MFCD00002895
Beilstein Number
2433753
PubChem SID
162244820
24851888
PubChem CID
83404

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
199028 external link Add to cart Please log in.
Data Source Data ID
PubChem 83404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.057054  H Acceptors
H Donor LogD (pH = 5.5) 1.19098 
LogD (pH = 7.4) 1.1900419  Log P 1.1909919 
Molar Refractivity 39.6098 cm3 Polarizability 15.153349 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
168-173 °C/4 mmHg(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.082 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.564(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
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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
99% expand Show data source
Linear Formula
HOC6H4CH2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 199028 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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