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1,3-Dioxolane, 2-(3-fluoro-2-methylphenyl)- structure
1,3-Dioxolane, 2-(3-fluoro-2-methylphenyl)- structure

1,3-Dioxolane, 2-(3-fluoro-2-methylphenyl)-

Iupac Name:hexanedioic acid
CAS No.:124-04-9
Molecular Weight:146.1412
1. Names and Identifiers
1.1 Name
1,3-Dioxolane, 2-(3-fluoro-2-methylphenyl)-
1.2 Synonyms

2-(3-Fluoro-2-methylphenyl)-1,3-dioxolane

1.3 CAS No.
124-04-9
1.4 CID
196
1.5 Molecular Formula
C7H12O2 (isomer)
1.6 Inchi
InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
1.7 InChkey
WNLRTRBMVRJNCN-UHFFFAOYSA-N
1.8 Canonical Smiles
C(CCC(=O)O)CC(=O)O
1.9 Isomers Smiles
C(CCC(=O)O)CC(=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
151-154℃(lit.)
3.2 Vapour
1.81E-05mmHg at 25°C
3.3 Refractive Index
1.439
4. Safety and Handling
4.1 Risk Statements
R36
4.2 Safety Statements
S26
4.3 HazardClass
9.2
4.4 Transport
UN 9077
5. 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

6. Computational chemical data
  • Molecular Weight:146.1412g/mol
  • Molecular Formula:C7H12O2
  • XLogP3-AA:0.1
  • Exact Mass:146.057909
  • Monoisotopic Mass:146.057909
  • Complexity:114
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:74.6
  • Heavy Atom Count:10
  • 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
8. Question & Answer
  • I have an Intermediate Bulk Container (IBC) which is a large 3' x 3'x 3' plastic cube. The label on the container described it as storing Adipic Acid . Is it safe to use this container to grow plant life and harvest fish life for aquaponics? Or is there a possibility that this acid has leached into...
  • Adipic acid is a diprotic acid having K a 1 = 3.9 × 10 ? 5 K a 1 = 3.9 × 10 ? 5 and K a 2 = 3.9 × 10 ? 6 K a 2 = 3.9 × 10 ? 6 . A saturated solution of adipic acid is about 0.10 M H O O C ( C H X 2 ) X 4 C O O H 0.10 M H O O C ( C H X 2 ) X 4 C O O H . Calculate the concentration of the ? O O C...
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