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2-phenyl-2-(trimethylsilyl)acetic acid structure
2-phenyl-2-(trimethylsilyl)acetic acid structure

2-phenyl-2-(trimethylsilyl)acetic acid

Iupac Name:hexanedihydrazide
CAS No.:1071-93-8
Molecular Weight:174.20096
1. Names and Identifiers
1.1 Name
2-phenyl-2-(trimethylsilyl)acetic acid
1.2 CAS No.
1071-93-8
1.3 CID
66117
1.4 Molecular Formula
C13H21N (isomer)
1.5 Inchi
InChI=1S/C6H14N4O2/c7-9-5(11)3-1-2-4-6(12)10-8/h1-4,7-8H2,(H,9,11)(H,10,12)
1.6 InChkey
IBVAQQYNSHJXBV-UHFFFAOYSA-N
1.7 Canonical Smiles
C(CCC(=O)NN)CC(=O)NN
1.8 Isomers Smiles
C(CCC(=O)NN)CC(=O)NN
2. 3D Conformer
3. Properties
3.1 Melting Point
175-182℃
3.2 Vapour
6.92E-11mmHg at 25°C
3.3 Refractive Index
1.513
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
4.3 HazardClass
IRRITANT
4.4 Transport
25kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

No signal word.

Hazard statement(s)

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:174.20096g/mol
  • Molecular Formula:C13H21N
  • Exact Mass:174.111676
  • Monoisotopic Mass:174.111676
  • Complexity:142
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:110
  • Heavy Atom Count:12
  • 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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