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14649-03-7 molecular structure
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[(1S)-1-isocyanatoethyl]benzene

ChemBase ID: 143311
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
C[C@@H](c1ccccc1)N=C=O
Canonical SMILES:
C[C@@H](c1ccccc1)N=C=O
InChI:
InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
InChIKey:
JJSCUXAFAJEQGB-QMMMGPOBSA-N

Cite this record

CBID:143311 http://www.chembase.cn/molecule-143311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S)-1-isocyanatoethyl]benzene
IUPAC Traditional name
[(1S)-1-isocyanatoethyl]benzene
Synonyms
(S)-(-)-alpha-Methylbenzyl isocyanate
(S)-(-)-1-Phenylethyl isocyanate
(S)-(-)-1-Phenylethyl isocyanate
(S)-(-)-α-Methylbenzyl isocyanate
(S)-(-)-1-苯乙基异氰酸酯
(S)-(-)-1-苯乙基异氰酸酯
(S)-(-)-α-甲基苄基异氰酸酯
CAS Number
14649-03-7
EC Number
238-698-6
MDL Number
MFCD00002036
Beilstein Number
4230972
PubChem SID
162237532
24853178
24887152
24887151
PubChem CID
2724173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0984287  LogD (pH = 7.4) 2.0984287 
Log P 2.0984287  Molar Refractivity 42.3696 cm3
Polarizability 16.338474 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
55-56 °C/2.5 mmHg(lit.) expand Show data source
55-56°C/2.5mm expand Show data source
Flash Point
149 °F expand Show data source
65 °C expand Show data source
65°C(149°F) expand Show data source
Density
1.045 expand Show data source
1.045 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.5145 expand Show data source
n20/D 1.513 expand Show data source
n20/D 1.5145(lit.) expand Show data source
Optical Rotation
[α]20/D -10.5±0.5°, neat expand Show data source
[α]20/D -10.5±1°, neat expand Show data source
[α]20/D -10°, neat expand Show data source
-10.5 (neat) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2206 expand Show data source
UN2206 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
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
20/22-36/37/38-42 expand Show data source
23-36/37/38-42 expand Show data source
36/37/38-42 expand Show data source
Safety Statements
23-26-36 expand Show data source
23-26-36/37-45 expand Show data source
23-26-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H319-H330-H334-H335 expand Show data source
H331-H302-H315-H319-H335-H334-H227 expand Show data source
GHS Precautionary statements
P260-P280H-P305+P351+P338-P309-P310 expand Show data source
P260-P284-P305 + P351 + P338-P310 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
RID/ADR
UN 2206 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (sum of enantiomers, GC) expand Show data source
≥99.0% expand Show data source
≥99.0% (GC) expand Show data source
≥99.0% (sum of enantiomers, GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
for chiral derivatization expand Show data source
produced by BASF expand Show data source
purum expand Show data source
Optical Purity
ee: 96% (GLC) expand Show data source
enantiomeric excess: ≥98.5% expand Show data source
enantiomeric ratio: ~98:2 (GC) expand Show data source
enantiomeric ratio: ≥99.5:0.5 (GC) expand Show data source
Linear Formula
C6H5CH(CH3)NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 726761 external link
Packaging
5, 25 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE
Sigma Aldrich - 220566 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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