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Home> Hot Product Listed Z   > ZINC21303113
168267-99-0 structure

ZINC21303113

Iupac Name:(3-fluoro-4-methylphenyl)boronic acid
CAS No.:168267-99-0
Molecular Weight:153.947
Molecular Formula:C16H13BR2NO3 (isomer)
Names and Identifiers
Synonyms

(5-bromo-2-methylphenyl)hydrazine,hydrochloride 752200-75-2 AJ-78416 hydrazine, (5-bromo-2-methylphenyl)- p-Brom-o-tolylhydrazin SCHEMBL18987023

Inchi
InChI=1S/C7H8BFO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3
InChkey
WPVBHUUZDFUIJA-UHFFFAOYSA-N
Canonical Smiles
B(C1=CC(=C(C=C1)C)F)(O)O
Properties
Melting Point
232-237℃
Vapour
0.00201mmHg at 25°C
Refractive Index
1.505
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-36/37/39-45
HazardClass
IRRITANT
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 168267-99-0 EC: ZINC21303113 ·ECHA C&L Inventory for CAS: CAS: 168267-99-0 EC: ZINC21303113
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)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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:153.947g/mol
  • Molecular Formula:C16H13BR2NO3
  • Compound Is Canonicalized:True
  • Exact Mass:154.06
  • Monoisotopic Mass:154.06
  • Complexity:132
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:40.5A^2
  • Heavy Atom Count:11
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccJgMQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoGQAACAAADACAGAgyAIAAAACA AiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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