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5-Methyl-2-(propan-2-yl)cyclohexyl 2-(2-chloroacetamido)benzoate structure
5-Methyl-2-(propan-2-yl)cyclohexyl 2-(2-chloroacetamido)benzoate structure

5-Methyl-2-(propan-2-yl)cyclohexyl 2-(2-chloroacetamido)benzoate

Iupac Name:2-hydroxypropane-1,2,3-tricarboxylic acid
CAS No.:77-92-9
Molecular Weight:192.12352
1. Names and Identifiers
1.1 Name
5-Methyl-2-(propan-2-yl)cyclohexyl 2-(2-chloroacetamido)benzoate
1.2 Synonyms

Benzoic acid, 2-[(2-chloroacetyl)amino]-, 5-methyl-2-(1-methylethyl)cyclohexyl ester

1.3 CAS No.
77-92-9
1.4 CID
311
1.5 Molecular Formula
C16H25NO2 (isomer)
1.6 Inchi
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
1.7 InChkey
KRKNYBCHXYNGOX-UHFFFAOYSA-N
1.8 Canonical Smiles
C(C(=O)O)C(CC(=O)O)(C(=O)O)O
1.9 Isomers Smiles
C(C(=O)O)C(CC(=O)O)(C(=O)O)O
2. Properties
3.1 Melting point
153-154.5℃
3.1 Boiling point
494.7±45.0 °C(Predicted)
3.1 Refractive index
1.493~1.509
3.1 Vapour pressure
1.66e-08 mmHg
3.1 Precise Quality
192.02700
3.1 PSA
132.13000
3.1 logP
-1.24850
3.1 pKa
12.27±0.70(Predicted)
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 Hazard Declaration
H319
4.1 RIDADR
UN 1789 8/PG 3
4.1 Caution Statement
P280-P305 + P351 + P338-P337 + P313
4.1 WGK Germany
1
4.1 RTECS
GE7350000
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:192.12352g/mol
  • Molecular Formula:C16H25NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:192.02700259
  • Monoisotopic Mass:192.02700259
  • Complexity:227
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:132
  • Heavy Atom Count:13
  • 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
6. Question & Answer
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