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10020-96-9 molecular structure
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(2R)-2-hydroxy-2-phenylacetonitrile

ChemBase ID: 146236
Molecular Formular: C8H7NO
Molecular Mass: 133.14728
Monoisotopic Mass: 133.05276385
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@H](C#N)O
Canonical SMILES:
O[C@H](c1ccccc1)C#N
InChI:
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1
InChIKey:
NNICRUQPODTGRU-QMMMGPOBSA-N

Cite this record

CBID:146236 http://www.chembase.cn/molecule-146236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-hydroxy-2-phenylacetonitrile
IUPAC Traditional name
(-)-mandelonitrile
Synonyms
(R)-(+)-alpha-Hydroxybenzeneacetonitrile
(R)-(+)-α-Hydroxybenzeneacetonitrile
(R)-(+)-Mandelonitrile
(R)-(+)-α-羟基苯乙腈
(R)-(+)-苯乙醇腈
CAS Number
10020-96-9
MDL Number
MFCD01320485
Merck Index
145719
PubChem SID
162240435
24870475
PubChem CID
9548674

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9548674 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.795695  H Acceptors
H Donor LogD (pH = 5.5) 0.9537843 
LogD (pH = 7.4) 0.95376706  Log P 0.9537845 
Molar Refractivity 37.6831 cm3 Polarizability 14.46246 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)
Melting Point
28-30 °C(lit.) expand Show data source
28-30°C expand Show data source
Boiling Point
170 °C(lit.) expand Show data source
170°C expand Show data source
Flash Point
113 °C expand Show data source
113°C(235°F) expand Show data source
235.4 °F expand Show data source
Density
1.117 expand Show data source
1.117 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5320 expand Show data source
n20/D 1.532(lit.) expand Show data source
Optical Rotation
[α]20/D +42°, c = 1 in chloroform expand Show data source
+42 (c=1 in chloroform) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN3439 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
23/24/25-36/37/38-41 expand Show data source
25-38-41-50/53 expand Show data source
Safety Statements
20-26-36/37/39-45-57 expand Show data source
22-26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H331-H335 expand Show data source
H301-H315-H318-H400-H410 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
C6H5CH(OH)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 469653 external link
Packaging
1 g in glass bottle
Application
Useful intermediate in the preparation of optically active α-hydroxy carboxylic acids, α-hydroxy aldehydes, α-hydroxy ketones, and 2-amino alcohols.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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