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1,3-Dioxolane-4-butanol, 2-phenyl- structure
1,3-Dioxolane-4-butanol, 2-phenyl- structure

1,3-Dioxolane-4-butanol, 2-phenyl-

Iupac Name:2-phosphonobutane-1,2,4-tricarboxylic acid
CAS No.:37971-36-1
Molecular Weight:270.130601
1. Names and Identifiers
1.1 Name
1,3-Dioxolane-4-butanol, 2-phenyl-
1.2 Synonyms

2-Phenyl-1,3-dioxolane-4-butanol 4-(2-phenyl-1,3-dioxolan-4-yl)butan-1-ol 4-(4-hydroxy-1-butyl)-2-phenyl-1,3 dioxolane 4-(4-Hydroxybutyl)-2-phenyl-1,3-dioxolane 4-[(2-phenyl)-1,3-dioxolan-4-yl]-1-butanol 4-[(2-phenyl)-1,3-dioxolan4-yl]-1-butanol AC1L5X5I ACMC-20N5E0 CTK0E8931 DTXSID20284865 LP062622 NOHMXHKKCXAPKY-UHFFFAOYSA-N nsc39427

1.3 CAS No.
37971-36-1
1.4 CID
61973
1.5 Molecular Formula
C14H14Cl2N2O4 (isomer)
1.6 Inchi
InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)
1.7 InChkey
SZHQPBJEOCHCKM-UHFFFAOYSA-N
1.8 Canonical Smiles
C(CC(CC(=O)O)(C(=O)O)P(=O)(O)O)C(=O)O
1.9 Isomers Smiles
C(CC(CC(=O)O)(C(=O)O)P(=O)(O)O)C(=O)O
2. Properties
3.1 Refractive index
1.579
3.1 Precise Quality
270.01400
3.1 PSA
179.24000
3.1 logP
-0.67300
3. Safety and Handling
4.1 Risk Statements
R34
4.1 Safety Statements
S26;S45
4.1 Packing Group
III
4.1 Hazard Class
8
4.1 RIDADR
UN 3265
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Corrosive to metals, Category 1

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H290 May be corrosive to metals

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P234 Keep only in original packaging.

P264 Wash ... thoroughly after handling.

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

Response

P390 Absorb spillage to prevent material damage.

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

P406 Store in a corrosion resistant/...container with a resistant inner liner.

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:270.130601g/mol
  • Molecular Formula:C14H14Cl2N2O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.8
  • Exact Mass:270.01406892
  • Monoisotopic Mass:270.01406892
  • Complexity:383
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:169
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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