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21872-32-2 molecular structure
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[(1S)-1-isocyanoethyl]benzene

ChemBase ID: 146286
Molecular Formular: C9H9N
Molecular Mass: 131.17446
Monoisotopic Mass: 131.07349929
SMILES and InChIs

SMILES:
C[C@@H](c1ccccc1)[N+]#[C-]
Canonical SMILES:
C[C@@H](c1ccccc1)[N+]#[C-]
InChI:
InChI=1S/C9H9N/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1H3/t8-/m0/s1
InChIKey:
KCCAPMXVCPVFEH-QMMMGPOBSA-N

Cite this record

CBID:146286 http://www.chembase.cn/molecule-146286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S)-1-isocyanoethyl]benzene
IUPAC Traditional name
[(1S)-1-isocyanoethyl]benzene
Synonyms
(S)-(-)-α-Methylbenzyl isocyanide
(S)-(-)-α-甲基苄基异腈
CAS Number
21872-32-2
MDL Number
MFCD02683482
PubChem SID
162240484
24877812
PubChem CID
10983286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
531324 external link Add to cart Please log in.
Data Source Data ID
PubChem 10983286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.127104  H Acceptors
H Donor LogD (pH = 5.5) 0.18263914 
LogD (pH = 7.4) 0.18263914  Log P 0.18263914 
Molar Refractivity 50.543 cm3 Polarizability 16.221334 Å3
Polar Surface Area 4.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
220 °C(lit.) expand Show data source
Flash Point
192.2 °F expand Show data source
89 °C expand Show data source
Density
0.97 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.506(lit.) expand Show data source
Optical Rotation
[α]20/D -35°, neat expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
23-26-27-28 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
96% expand Show data source
Linear Formula
C6H5CH(CH3)NC expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 531324 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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