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

3D Mol Similar

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

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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

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5. Computational chemical data

Molecular Weight：270.130601g/mol
Molecular Formula：C_₁₄H_₁₄Cl_₂N_₂O_₄
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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