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10210-17-0 molecular structure
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4-(3-hydroxypropyl)phenol

ChemBase ID: 150912
Molecular Formular: C9H12O2
Molecular Mass: 152.19038
Monoisotopic Mass: 152.08372962
SMILES and InChIs

SMILES:
c1cc(ccc1CCCO)O
Canonical SMILES:
OCCCc1ccc(cc1)O
InChI:
InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2
InChIKey:
NJCVPQRHRKYSAZ-UHFFFAOYSA-N

Cite this record

CBID:150912 http://www.chembase.cn/molecule-150912.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-hydroxypropyl)phenol
IUPAC Traditional name
4-(3-hydroxypropyl)phenol
Synonyms
3-(4-Hydroxyphenyl)-1-propanol
3-(4-HYDROXYPHENYL)-1-PROPANOL
3-(4-羟基苯基)-1-丙醇
CAS Number
10210-17-0
EC Number
233-511-4
MDL Number
MFCD00002953
PubChem SID
24851828
162245072
PubChem CID
82452

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 82452 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.297264  H Acceptors
H Donor LogD (pH = 5.5) 1.6355537 
LogD (pH = 7.4) 1.6350138  Log P 1.6355606 
Molar Refractivity 44.2108 cm3 Polarizability 16.995466 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)
Apperance
Oil expand Show data source
Melting Point
51-54 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F 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
26-37/39 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
96% expand Show data source
99% expand Show data source
Linear Formula
HOC6H4(CH2)3OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 197416 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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