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Home> Encyclopedia >   /  Other Inorganic Salts  /  Others  /  Mineral  /  Others  /  Chemical Auxiliary Agent
3-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)propanoic acid structure
3-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)propanoic acid structure

3-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)propanoic acid

Iupac Name:carbon
CAS No.:7782-42-5
Molecular Weight:16.04246
1. Names and Identifiers
1.1 Name
3-(5,6-difluoro-1H-1,3-benzodiazol-1-yl)propanoic acid
1.2 CAS No.
7782-42-5
1.3 CID
5462310
1.4 Molecular Formula
C11H10BrNO3 (isomer)
1.5 Inchi
InChI=1S/C
1.6 InChkey
OKTJSMMVPCPJKN-UHFFFAOYSA-N
1.7 Canonical Smiles
[C]
1.8 Isomers Smiles
[C]
2. Properties
3.1 Melting point
3652-3697℃
3.1 Refractive index
Index of refraction = 2.1500
3.1 Vapour pressure
0 mm Hg (approx) (NIOSH, 2016)
3.1 Precise Quality
16.03130
3.1 PSA
0.00000
3.1 logP
0.63610
3. Safety and Handling
4.1 Risk Statements
R36/37
4.1 Safety Statements
S26;S37/39
4.1 Packing Group
III
4.1 Hazard Class
4.1
4.1 RIDADR
UN1325
4.1 WGK Germany
1
4.1 RTECS
FF5250100
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:16.04246g/mol
  • Molecular Formula:C11H10BrNO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.6
  • Exact Mass:12
  • Monoisotopic Mass:12
  • Complexity:0
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0
  • Heavy Atom Count:1
  • 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
6. Question & Answer
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