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2-Cyclohexylcyclopropanecarboxylic acid methyl ester structure
2-Cyclohexylcyclopropanecarboxylic acid methyl ester structure

2-Cyclohexylcyclopropanecarboxylic acid methyl ester

Iupac Name:4-pyridin-2-ylbenzoic acid
CAS No.: 4385-62-0
Molecular Weight:402.53358
Modify Date.: 2021-12-18 00:59
1. Names and Identifiers
1.1 Name
2-Cyclohexylcyclopropanecarboxylic acid methyl ester
1.2 Synonyms

Cyclopropanecarboxylic acid, 2-cyclohexyl-, methyl ester Methyl 2-cyclohexylcyclopropanecarboxylate

1.3 CAS No.
4385-62-0
1.4 CID
821692
1.5 Molecular Formula
C5H5Cl3Hf (isomer)
1.6 Inchi
InChI=1S/C12H9NO2/c14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,(H,14,15)
1.7 InChkey
AQIPNZHMXANQRC-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=NC(=C1)C2=CC=C(C=C2)C(=O)O
1.9 Isomers Smiles
C1=CC=NC(=C1)C2=CC=C(C=C2)C(=O)O
2. Properties
3.1 Density
1.26
3.1 Melting point
236.0 to 240.0 deg-C
3.1 Boiling point
408.6°C at 760 mmHg
3.1 Flash Point
118 °C
3.1 Precise Quality
199.06300
3.1 PSA
50.19000
3.1 logP
2.44680
3. Safety and Handling
4.1 Risk Statements
22
4.1 WGK Germany
3
4.1 Specification

The 2-Cyclohexylcyclopropanecarboxylic acid methyl ester ,its cas register number is 93257-18-2.If you want to store this chemical, please keep containers tightly sealed, and store in cool, dry place in tighely closed containers, also ensure good ventilation/exhaustion at the workplace.Follow are some neasures about first aid, after inhalation, supply fresh air, if required,provide artificial respiration and keep patient warm.After skin contact, seek immediate medical advice and instantly wash with water, soap and rinse thoroughly.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 402.53358g/mol
  • Molecular Formula: C5H5Cl3Hf
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 199.063328530
  • Monoisotopic Mass: 199.063328530
  • Complexity: 222
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 50.2
  • Heavy Atom Count: 15
  • 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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