1-chloro-2,2-dimethylpropane

• ChemBase ID: 149671
• Molecular Formular: C5H11Cl
• Molecular Mass: 106.59384
• Monoisotopic Mass: 106.05492803
• SMILES: CC(C)(C)CCl
• Canonical SMILES: ClCC(C)(C)C
• InChI: InChI=1S/C5H11Cl/c1-5(2,3)4-6/h4H2,1-3H3
• InChIKey: JEKYMVBQWWZVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,2-dimethylpropane
• IUPAC Traditional name: 1-chloro-2,2-dimethylpropane
• Synonyms: Neopentyl chloride; 1-Chloro-2,2-dimethylpropane; 1-Chloro-2,2-dimethylpropane; Neopentyl chloride; 氯化新戊烷

Database IDs

• CAS Number: 753-89-9
• EC Number: 212-040-8
• MDL Number: MFCD00000941
• Beilstein Number: 1730985
• PubChem SID: 24856587; 162243834
• PubChem CID: 12956

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4583187
• LogD (pH = 7.4): 2.4583187
• Log P: 2.4583187
• Molar Refractivity: 29.4546 cm^3
• Polarizability: 11.753411 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20 °C(lit.); -20°C
• Boiling Point: 83-84°C; 84-85 °C(lit.)
• Flash Point: 15.8 °F; -8°C(17°F); -9 °C
• Density: 0.866 g/mL at 25 °C(lit.); 0.868
• Refractive Index: 1.4039; n20/D 1.4039(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN1107
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-22-43; 11-36/37/38
• Safety Statements: 16-36/37; 9-16-26-33-37-43h-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H302-H317
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P210-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 2

Product Information

• Purity: 98%; 99%
• Linear Formula: (CH3)3CCH2Cl

DETAILS

Sigma Aldrich - 274496

Packaging
5, 25 g in glass bottle