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618461-78-2 molecular structure
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1-bromo-4-[(1R)-1-isocyanatoethyl]benzene

ChemBase ID: 303949
Molecular Formular: C9H8BrNO
Molecular Mass: 226.06992
Monoisotopic Mass: 224.97892588
SMILES and InChIs

SMILES:
C[C@H](c1ccc(cc1)Br)N=C=O
Canonical SMILES:
C[C@H](c1ccc(cc1)Br)N=C=O
InChI:
InChI=1S/C9H8BrNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m1/s1
InChIKey:
AKVAGWOVWQDTAF-SSDOTTSWSA-N

Cite this record

CBID:303949 http://www.chembase.cn/molecule-303949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-[(1R)-1-isocyanatoethyl]benzene
IUPAC Traditional name
1-bromo-4-[(1R)-1-isocyanatoethyl]benzene
Synonyms
(R)-(+)-1-(4-Bromophenyl)ethyl isocyanate
(R)-(+)-1-(4-溴苯基)乙基 异氰酸酯
CAS Number
618461-78-2
EC Number
000-000-0
MDL Number
MFCD05664121
Beilstein Number
7869672

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8671813  LogD (pH = 7.4) 2.8671813 
Log P 2.8671813  Molar Refractivity 49.9924 cm3
Polarizability 19.170017 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)
Melting Point
30-32°C expand Show data source
Boiling Point
145-147°C/7mm expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/22-36/37/38-42 expand Show data source
Safety Statements
22-26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H331-H302-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P285-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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