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627-18-9 molecular structure
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1-bromo-2-isocyanatobenzene

ChemBase ID: 87034
Molecular Formular: C7H4BrNO
Molecular Mass: 198.01676
Monoisotopic Mass: 196.94762575
SMILES and InChIs

SMILES:
N(=C=O)c1ccccc1Br
Canonical SMILES:
O=C=Nc1ccccc1Br
InChI:
InChI=1S/C7H4BrNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey:
GOOVAYJIVMBWPP-UHFFFAOYSA-N

Cite this record

CBID:87034 http://www.chembase.cn/molecule-87034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-isocyanatobenzene
IUPAC Traditional name
1-bromo-2-isocyanatobenzene
Synonyms
2-Bromophenyl isocyanate
1-bromo-2-isocyanatobenzene
2-BROMOPHENYLISOCYANATE
2-Bromophenyl isocyanate
2-溴苯基 异氰酸酯
异氰酸 2-溴苯酯
CAS Number
627-18-9
1592-00-3
MDL Number
MFCD00001995
Beilstein Number
3588447
PubChem SID
162074150
24855160
PubChem CID
137097

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.651554  LogD (pH = 7.4) 2.651554 
Log P 2.651554  Molar Refractivity 42.7528 cm3
Polarizability 15.545374 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
56-58 °C/0.05 mmHg(lit.) expand Show data source
91-92°C/5mm expand Show data source
91-92°C/5mm expand Show data source
Flash Point
107°C(224°F) expand Show data source
108 °C expand Show data source
226.4 °F expand Show data source
Density
1.607 expand Show data source
1.607 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5838 expand Show data source
1.5850 expand Show data source
n20/D 1.5838(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
Toxic/Irritant expand Show data source
European Hazard Symbols
Toxic Toxic (T) 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
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
22-23-36/37/38-42 expand Show data source
23-36/37/38-42 expand Show data source
Safety Statements
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
H302-H315-H319-H331-H334-H335 expand Show data source
H330-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P260-P280H-P305+P351+P338-P309-P310 expand Show data source
P261-P305 + P351 + P338-P311 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
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
BrC6H4NCO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207390 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 251844 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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