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14191-95-8 molecular structure
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2-(4-hydroxyphenyl)acetonitrile

ChemBase ID: 52458
Molecular Formular: C8H7NO
Molecular Mass: 133.14728
Monoisotopic Mass: 133.05276385
SMILES and InChIs

SMILES:
c1(ccc(cc1)O)CC#N
Canonical SMILES:
N#CCc1ccc(cc1)O
InChI:
InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
InChIKey:
AYKYOOPFBCOXSL-UHFFFAOYSA-N

Cite this record

CBID:52458 http://www.chembase.cn/molecule-52458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-hydroxyphenyl)acetonitrile
IUPAC Traditional name
PHBC
Synonyms
4-Hydroxy-benzeneacetonitrile
4-Hydroxyphenylacetonitrile
4-Hydroxyphenylacetonitrile
4-(Cyanomethyl)phenol
4-Hydroxybenzyl cyanide
p-HYDROXYBENZYL CYANIDE
2-(4-hydroxyphenyl)acetonitrile
4-羟基苯乙腈
对羟基苯乙腈
CAS Number
14191-95-8
EC Number
238-046-0
MDL Number
MFCD00002383
Beilstein Number
1934470
PubChem SID
24879055
162057221
24895500
PubChem CID
26548

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.490825  H Acceptors
H Donor LogD (pH = 5.5) 1.3653336 
LogD (pH = 7.4) 1.361889  Log P 1.3653777 
Molar Refractivity 38.3258 cm3 Polarizability 14.45072 Å3
Polar Surface Area 44.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Light Brown Solid expand Show data source
Melting Point
66-71°C expand Show data source
67-70 °C expand Show data source
67-70 °C(lit.) expand Show data source
67-70°C expand Show data source
69-71°C expand Show data source
Boiling Point
329-331°C expand Show data source
330 °C/756 mmHg(lit.) expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
RTECS
AM0530000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280 expand Show data source
P280H-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95% (NT) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
HOC6H4CH2CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05206581 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - H21101 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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