13-chloro-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosane

• ChemBase ID: 143095
• Molecular Formular: C20H32ClO2P
• Molecular Mass: 370.893641
• Monoisotopic Mass: 370.18284457
• SMILES: C1CCC2C(C1)CCC1C2C2C3CCCCC3CCC2OP(O1)Cl
• Canonical SMILES: ClP1OC2CCC3C(C2C2C(O1)CCC1C2CCCC1)CCCC3
• InChI: InChI=1S/C20H32ClO2P/c21-24-22-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)23-24/h13-20H,1-12H2
• InChIKey: CLSPTHCYEZECMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-12,14-dioxa-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosane
• IUPAC Traditional name: 13-chloro-12,14-dioxa-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosane
• Synonyms: (R)-(1,1′-Binaphthalene-2,2′-dioxy)chlorophosphine; (R)-1,1′-Binaphthyl-2,2′-diyl phosphorochloridate; (S)-1,1′-Binaphthyl-2,2′-diyl phosphorochloridate; (R)-(1,1′-联萘-2,2′-二氧)氯膦; (R)-1,1′-联萘-2,2′-二基磷酰氯; (S)-1,1′-联萘-2,2′-二基磷酰氯

Database IDs

• CAS Number: 155613-52-8
• MDL Number: MFCD02093048
• PubChem SID: 162237318
• PubChem CID: 71310871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9269676
• LogD (pH = 7.4): 5.9270983
• Log P: 5.9271
• Molar Refractivity: 100.0275 cm^3
• Polarizability: 39.88588 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 152-156 °C; 153-156 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C20H12ClO2P

DETAILS

Sigma Aldrich - 724106

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 724602

Packaging
1, 5 g in glass bottle