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Cyclopropaneaceticacid, 2-acetyl-, (1R,2R)- structure
Cyclopropaneaceticacid, 2-acetyl-, (1R,2R)- structure

Cyclopropaneaceticacid, 2-acetyl-, (1R,2R)-

Iupac Name:9,10-dihydrophenanthrene
CAS No.:776-35-2
Molecular Weight:180.24508
1. Names and Identifiers
1.1 Name
Cyclopropaneaceticacid, 2-acetyl-, (1R,2R)-
1.2 Synonyms

[(1r,2r)-2-acetylcyclopropyl]acetic acid AKOS030592507 CTK2H6031 cyclopropaneacetic acid, 2-acetyl-, (1r,2r)- (9ci) DTXSID40665834

1.3 CAS No.
776-35-2
1.4 CID
13058
1.5 Molecular Formula
C10H11N3S (isomer)
1.6 Inchi
InChI=1S/C14H12/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-8H,9-10H2
1.7 InChkey
XXPBFNVKTVJZKF-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC2=CC=CC=C2C3=CC=CC=C31
1.9 Isomers Smiles
C1CC2=CC=CC=C2C3=CC=CC=C31
2. 3D Conformer
3. Properties
3.1 Melting Point
30-35 °C(lit.)
3.2 Vapour
6.00e-04 mmHg
3.3 Refractive Index
1.642-1.644
4. Safety and Handling
4.1 Safety Statements
S22;S24/25
5. Computational chemical data
  • Molecular Weight:180.24508g/mol
  • Molecular Formula:C10H11N3S
  • XLogP3-AA:4.5
  • Exact Mass:180.0939
  • Monoisotopic Mass:180.0939
  • Complexity:174
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0
  • Heavy Atom Count:14
  • 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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