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Home> Hot Product Listed M   > MOLPORT-005-872-634
19689-86-2 structure

MOLPORT-005-872-634

Iupac Name:2-(bromomethyl)-1-methoxy-3-nitrobenzene
CAS No.:19689-86-2
Molecular Weight:246.05800
Molecular Formula:C10H12N2O3 (isomer)
Names and Identifiers
Synonyms

[4-(4-cyanophenyl)phenyl] 3-methylthiophene-2-carboxylate 4'-cyano-[1,1'-biphenyl]-4-yl 3-methylthiophene-2-carboxylate AB01323107-02 AC1N96D5 MCULE-8314852433 Z30517223 ZINC6079125

Inchi
InChI=1S/C8H8BrNO3/c1-13-8-4-2-3-7(10(11)12)6(8)5-9/h2-4H,5H2,1H3
InChkey
QWZQICKUZAGVFN-UHFFFAOYSA-N
Canonical Smiles
COC1=CC=CC(=C1CBr)[N+](=O)[O-]
Properties
Vapour
0.000755mmHg at 25°C
Refractive Index
1.588
Safety and Handling
Safety Statements
Poison by intravenous route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and Br−. See also 2-NITROBENZYL BROMIDE and NITRO COMPOUNDS of AROMATIC HYDROCARBONS.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:246.05800g/mol
  • Molecular Formula:C10H12N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.9
  • Exact Mass:244.969
  • Monoisotopic Mass:244.969
  • Complexity:183
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Heavy Atom Count:13
  • 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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