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1,1'-Biphenyl]-3,5-dicarboxylicacid,3',5'-bis(6-carboxy-2-naphthalenyl)- structure
1,1'-Biphenyl]-3,5-dicarboxylicacid,3',5'-bis(6-carboxy-2-naphthalenyl)- structure

1,1'-Biphenyl]-3,5-dicarboxylicacid,3',5'-bis(6-carboxy-2-naphthalenyl)-

Iupac Name:ethyl 2-cyanoacetate
CAS No.:105-56-6
Molecular Weight:113.11458
1. Names and Identifiers
1.1 Name
1,1'-Biphenyl]-3,5-dicarboxylicacid,3',5'-bis(6-carboxy-2-naphthalenyl)-
1.2 Synonyms

1,1'-Biphenyl]-3,5-dicarboxylicacid,3',5'-

1.3 CAS No.
105-56-6
1.4 CID
7764
1.5 Molecular Formula
C16H8BrClO (isomer)
1.6 Inchi
InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3
1.7 InChkey
ZIUSEGSNTOUIPT-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)CC#N
1.9 Isomers Smiles
CCOC(=O)CC#N
2. Properties
3.1 Melting point
-22℃
3.1 Refractive index
1.417-1.419
3.1 Vapour pressure
0.275mmHg at 25°C
3.1 Precise Quality
113.04800
3.1 PSA
50.09000
3.1 logP
0.46318
3. Safety and Handling
4.1 Risk Statements
R36/38
4.1 Safety Statements
S26;S37/39
4.1 Packing Group
O53
4.1 RIDADR
UN 2666
4.1 WGK Germany
1
4.1 RTECS
AG4110000
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:113.11458g/mol
  • Molecular Formula:C16H8BrClO
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.4
  • Exact Mass:113.047678466
  • Monoisotopic Mass:113.047678466
  • Complexity:122
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.1
  • Heavy Atom Count:8
  • 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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