(4R)-4-(2-chlorophenyl)-2-hydroxy-5,5-dimethyl-1,3,2λ5-dioxaphosphinan-2-one

• ChemBase ID: 44819
• Molecular Formular: C11H14ClO4P
• Molecular Mass: 276.653221
• Monoisotopic Mass: 276.03182324
• SMILES: P1(=O)(O[C@@H](c2c(Cl)cccc2)C(CO1)(C)C)O
• Canonical SMILES: Clc1ccccc1[C@@H]1OP(=O)(O)OCC1(C)C
• InChI: InChI=1S/C11H14ClO4P/c1-11(2)7-15-17(13,14)16-10(11)8-5-3-4-6-9(8)12/h3-6,10H,7H2,1-2H3,(H,13,14)/t10-/m0/s1
• InChIKey: ZPSPULCZMWMHCY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-(2-chlorophenyl)-2-hydroxy-5,5-dimethyl-1,3,2λ^5-dioxaphosphinan-2-one; (4R)-4-(2-chlorophenyl)-2-hydroxy-5,5-dimethyl-1,3,2$l^{5}-dioxaphosphinan-2-one
• IUPAC Traditional name: (4R)-4-(2-chlorophenyl)-2-hydroxy-5,5-dimethyl-1,3,2λ^5-dioxaphosphinan-2-one; (4R)-4-(2-chlorophenyl)-2-hydroxy-5,5-dimethyl-1,3,2$l^{5}-dioxaphosphinan-2-one
• Synonyms: (R)-(+)-4-(2-Chlorophenyl)-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphorinane 2-oxide; (R)-(+)-Chlocyphos; (R)-(+)-Chlocyphos; (4R)-(+)-4-(2-Chlorophenyl)-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ol 2-oxide; (4R)-(+)-4-(2-Chlorophenyl)-5,5-dimethyl-2-hydroxy-1,3,2-dioxaphosphinan 2-oxide; (R)-(+)-4-(2-氯苯基)-2-羟基-5,5-二甲基-1,3,2-二氧磷杂环己烷 2-氧化物

Database IDs

• CAS Number: 98674-87-4
• MDL Number: MFCD00069409
• PubChem SID: 162049582; 24870175
• PubChem CID: 9829855

CALCULATED PROPERTIES

• Acid pKa: 1.8516266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6303339
• LogD (pH = 7.4): 0.6081046
• Log P: 2.9842124
• Molar Refractivity: 64.3598 cm^3
• Polarizability: 25.899883 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-234 °C(lit.); 228-234°C
• Optical Rotation: [α]22/D +46°, c = 1 in methanol

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: > 99%; >99%; 97%
• Empirical Formula (Hill Notation): C11H14ClO4P

DETAILS

Sigma Aldrich - 464392

Packaging
1 g in glass bottle
250 mg in glass bottle