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1-[4-(4-chloro-2-methylphenoxy)butanoyl]-3,5-dimethyl-1H-pyrazole structure
1-[4-(4-chloro-2-methylphenoxy)butanoyl]-3,5-dimethyl-1H-pyrazole structure

1-[4-(4-chloro-2-methylphenoxy)butanoyl]-3,5-dimethyl-1H-pyrazole

Iupac Name:pentanedioic acid
CAS No.: 110-94-1
Molecular Weight:132.11462
Modify Date.: 2022-04-21 10:10
1. Names and Identifiers
1.1 Name
1-[4-(4-chloro-2-methylphenoxy)butanoyl]-3,5-dimethyl-1H-pyrazole
1.2 CAS No.
110-94-1
1.3 CID
743
1.4 Molecular Formula
C16H14N2O2S (isomer)
1.5 Inchi
InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
1.6 InChkey
JFCQEDHGNNZCLN-UHFFFAOYSA-N
1.7 Canonical Smiles
C(CC(=O)O)CC(=O)O
1.8 Isomers Smiles
C(CC(=O)O)CC(=O)O
2. Properties
3.1 Melting point
92-99℃
3.1 Boiling point
460.9±55.0 °C at 760 mmHg (Predicted)
3.1 Refractive index
1.42793 (106.4 C)
3.1 Flash Point
308.7±30.1 C (Predicted)
3.1 Vapour pressure
0.000223mmHg at 25°C
3.1 Precise Quality
132.042252
3.1 PSA
74.60000
3.1 logP
0.32590
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 Packing Group
Z01
4.1 Hazard Declaration
H319
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
MA3740000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 132.11462g/mol
  • Molecular Formula: C16H14N2O2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 132.04225873
  • Monoisotopic Mass: 132.04225873
  • Complexity: 104
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 74.6
  • Heavy Atom Count: 9
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAACIJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation