3-chloro-1,1-diethoxypropane

• ChemBase ID: 135449
• Molecular Formular: C7H15ClO2
• Molecular Mass: 166.6458
• Monoisotopic Mass: 166.0760574
• SMILES: CCOC(CCCl)OCC
• Canonical SMILES: ClCCC(OCC)OCC
• InChI: InChI=1S/C7H15ClO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-6H2,1-2H3
• InChIKey: NXHONHDWVLPPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,1-diethoxypropane
• IUPAC Traditional name: 3-chloro-1,1-diethoxypropane
• Synonyms: 3-Chloro-1,1-diethoxypropane; 3-Chloropropionaldehyde diethylacetal; 1-Chloro-3,3-diethoxypropane; 3,3-Diethoxypropyl chloride; 3-Chloroprionaldehyde Diethyl Acetal; 3-Chloropropanal Diethyl Acetal; NSC 60136; β-Chloropropanal Diethyl Acetal; β-Chloropropionaldehyde Diethyl Acetal; 3-Chloroprionaldehyde Diethyl Acetal, Technical grade; 3-Chloropropionaldehyde diethyl acetal; 3-chloro-1,1-diethoxypropane; 3-氯-1,1-二乙氧基丙烷; 3-氯丙醛二乙基乙缩醛; 3-氯丙醛二乙基 乙缩醛

Database IDs

• CAS Number: 35573-93-4
• EC Number: 252-623-4
• MDL Number: MFCD00000994
• Beilstein Number: 1698609
• PubChem SID: 24855803; 162229723
• PubChem CID: 96217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0518608
• LogD (pH = 7.4): 2.0518608
• Log P: 2.0518608
• Molar Refractivity: 42.0859 cm^3
• Polarizability: 16.862951 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-62°C/0.8mm; 84 °C/25 mmHg(lit.)
• Flash Point: 129.2 °F; 54 °C; 54°C(129°F)
• Density: 0.992; 0.995 g/mL at 25 °C(lit.)
• Refractive Index: 1.4200; n20/D 1.42(lit.); n20/D 1.420
• Hydrophobicity(logP): 1.175

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1989; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 90+%, stab. with 0.5% calcium carbonate; 95%
• Grade: technical
• Contains: ~0.5% CaCO3 as stabilizer; 0.5% calcium carbonate as stabilizer
• Linear Formula: ClCH2CH2CH(OC2H5)2

DETAILS

Sigma Aldrich - 26130

Other Notes
Masked 3-chloropropionaldehyde; preparation of Grignard reagent1
Packaging
25, 100 mL in glass bottle

Sigma Aldrich - C69004

Packaging
25 g in glass bottle

Toronto Research Chemicals - C379795

3-Chloroprionaldehyde Diethyl Acetal is an acetal acompound with safener activity against thiocarbamate herbicides.

REFERENCES

• Ekler, Z. et al.: Zeitsch. Naturforsch. C J. Biosci., 46, 810 (1991)
• Lithiation using lithium naphthalenide gives 3,3-diethoxypropyllithium, a masked propanal homoenolate. For reaction with various electrophiles, see: J. Chem. Soc., Perkin 1, 3113 (1988).