2-chloro-1,1-dimethoxypropane

• ChemBase ID: 139274
• Molecular Formular: C5H11ClO2
• Molecular Mass: 138.59264
• Monoisotopic Mass: 138.04475727
• SMILES: CC(C(OC)OC)Cl
• Canonical SMILES: COC(C(Cl)C)OC
• InChI: InChI=1S/C5H11ClO2/c1-4(6)5(7-2)8-3/h4-5H,1-3H3
• InChIKey: USYKAPHTJDDRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1-dimethoxypropane
• IUPAC Traditional name: 2-chloro-1,1-dimethoxypropane
• Synonyms: Cl-PADMA; 2-Chloro-1,1-dimethoxypropane; 2-Chloropropionaldehyde dimethyl acetal; 2-氯-1,1-二甲氧基丙烷; 2-氯丙醛二甲基乙缩醛

Database IDs

• CAS Number: 87894-32-4
• MDL Number: MFCD00671585
• Beilstein Number: 5422299
• PubChem SID: 162233522; 24847390
• PubChem CID: 5152854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4845169
• LogD (pH = 7.4): 1.4845169
• Log P: 1.4845169
• Molar Refractivity: 32.5557 cm^3
• Polarizability: 13.215341 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-127 °C(lit.)
• Flash Point: 35 °C; 95 °F
• Density: 1.059 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥96.0% (GC)
• Grade: produced by Wacker
• Empirical Formula (Hill Notation): C5H11ClO2

DETAILS

Sigma Aldrich - 11927

Other Notes
prices for bulk quantities on request