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4-Piperidinecarboxylic acid, 3-[(4-chlorophenyl)thio]-1-methyl-, ethyl ester structure
4-Piperidinecarboxylic acid, 3-[(4-chlorophenyl)thio]-1-methyl-, ethyl ester structure

4-Piperidinecarboxylic acid, 3-[(4-chlorophenyl)thio]-1-methyl-, ethyl ester

Iupac Name:2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
CAS No.:35354-74-6
Molecular Weight:266.33432
1. Names and Identifiers
1.1 Name
4-Piperidinecarboxylic acid, 3-[(4-chlorophenyl)thio]-1-methyl-, ethyl ester
1.2 CAS No.
35354-74-6
1.3 CID
72303
1.4 Molecular Formula
C13H20O4 (isomer)
1.5 Inchi
InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
1.6 InChkey
FVYXIJYOAGAUQK-UHFFFAOYSA-N
1.7 Canonical Smiles
C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C
1.8 Isomers Smiles
C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C
2. Properties
3.1 Melting point
87.50oC
3.1 Refractive index
1.601
3.1 Precise Quality
266.13100
3.1 PSA
40.46000
3.1 logP
4.22180
3. Safety and Handling
4.1 Symbol
GHS05;
4.1 Signal Word
DANGER
4.1 Risk Statements
R41;R51/53
4.1 Safety Statements
S26;S39;S61
4.1 Hazard Class
9
4.1 Hazard Declaration
H318
4.1 RIDADR
UN 3077
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:266.33432g/mol
  • Molecular Formula:C13H20O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:5
  • Exact Mass:266.130679813
  • Monoisotopic Mass:266.130679813
  • Complexity:325
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:20
  • 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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