di-tert-butyl(chloro)phosphane

• ChemBase ID: 148992
• Molecular Formular: C8H18ClP
• Molecular Mass: 180.655281
• Monoisotopic Mass: 180.08346489
• SMILES: CC(C)(C)P(C(C)(C)C)Cl
• Canonical SMILES: ClP(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C8H18ClP/c1-7(2,3)10(9)8(4,5)6/h1-6H3
• InChIKey: MCRSZLVSRGTMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl(chloro)phosphane
• IUPAC Traditional name: di-tert-butyl(chloro)phosphane
• Synonyms: Di-tert-butylchlorophosphine; Chlorodi-tert-butylphosphine; 二叔丁基氯化膦; 氯亚磷酸二叔丁酯

Database IDs

• CAS Number: 13716-10-4
• MDL Number: MFCD00008815
• PubChem SID: 24858196; 162243162
• PubChem CID: 139566

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4429553
• LogD (pH = 7.4): 2.443098
• Log P: 2.4431
• Molar Refractivity: 50.3409 cm^3
• Polarizability: 19.996899 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 47-49°C/3mm; 48 °C/3 mmHg(lit.)
• Flash Point: 143.6 °F; 62 °C; 62°C(144°F)
• Density: 0.951; 0.951 g/mL at 25 °C(lit.)
• Refractive Index: 1.482; n20/D 1.482(lit.)
• Ligand For: Suzuki-Miyaura Coupling

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 96%
• Linear Formula: [(CH3)3C]2PCl

DETAILS

Sigma Aldrich - 301558

Application
Bulky ligand used with Pd(OAc)2 in efficient Suzuki-Miyaura cross-couplings of arylboronic acids with aryl bromides and chlorides.1
Packaging
1, 5 g in glass bottle
25, 100 g in Sure/Seal™