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Home> Hot Product Listed 1   > 1H-Pyrazole, 1-(2-bromo-1-oxopropyl)-3-methyl- (9CI)
102-07-8 structure

1H-Pyrazole, 1-(2-bromo-1-oxopropyl)-3-methyl- (9CI)

Iupac Name:1,3-diphenylurea
CAS No.:102-07-8
Molecular Weight:212.24718
Molecular Formula:C6H8N2O3 (isomer)
Names and Identifiers
Synonyms

1-(2-bromo-1-oxopropyl)-3-methyl-1h-pyrazole 2-bromo-1-(3-methyl-1h-pyrazol-1-yl)propan-1-one 2-bromo-1-(3-methylpyrazol-1-yl)propan-1-one AK-43689 AKOS022178746 BG00309340 CTK5C9747 DTXSID90664397 HE093387

Inchi
InChI=1/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
InChkey
GWEHVDNNLFDJLR-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2
Properties
Melting Point
239-241℃
Boiling Point
296.8°C at 760 mmHg
Vapour
2.5E-05mmHg at 25°C
Refractive Index
1.651
Safety and Handling
Risk Statements
R22
Safety Statements
S22;S24/25
HazardClass
6.1(b)
PackingGroup
III
Transport
2811
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
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Registered companies:
Registrant / Supplier details Latest dossier received
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MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:212.24718g/mol
  • Molecular Formula:C6H8N2O3
  • XLogP3-AA:3
  • Exact Mass:212.094963
  • Monoisotopic Mass:212.094963
  • Complexity:196
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:41.1
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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