CAS 753-89-9 1-Chloro-2,2-dimethylpropane (HCID 12956)

Substructure search Find similar structures

Basic information

CAS: 753-89-9
Standard SMILES: CC(C)(C)CCl
InChIKey: JEKYMVBQWWZVHO-UHFFFAOYSA-N
Molecular formula: C5H11Cl
Average molar mass: 106.596 g/mol
Monoisotopic mass: 106.05492803

Names & identifiers

Preferred name: 1-Chloro-2,2-dimethylpropane
IUPAC: 1-Chloro-2,2-dimethylpropane
English name: 1-CHLORO-2,2-DIMETHYLPROPANE
Molecular formula: C5H11Cl
Molecular weight: 106.59

Names & synonyms

NEOPENTYL CHLORIDEt-C4H9CH2Clneo-Pentylchloride,98+%Pentylchloridecolorlessliq2,2-DIMETHYLPROPYL CHLORIDE1-chloro-2,2-dimethyl-propan1-CHLORO-2,2-DIMETHYLPROPANEpropane,1-chloro-2,2-dimethyl-1-Chloro-2,2-dimethylpropane >1-Chloro-2，2-dimethylpropane,0.95

Database identifiers

CAS: 753-89-9
PubChem CID: 12956
DTXSID: DTXSID7061069
UNII: J3J2EQV2JR
EC Number: 212-040-8
Nikkaji: J6.965E

Properties

Physicochemical properties

Melting point: 20 °C · −20 °C(lit.)
Boiling point: 84 · 84-85 °C(lit.)
Density: 0.866 g/mL · 0.866 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4039(lit.)
Flash point: 16 °F · 16 °F
storage temp.: 2 · Storage temp. 2-8°C
form: liquid
Specific Gravity: 0.866 · 0.866
color: colorless
Water Solubility: Miscible with organic solvents. Immiscible with water.
BRN: 1730985 · 1730985
InChI: 1S/C5H11Cl/c1-5(2,3)4-6/h4H2,1-3H3
InChIKey: JEKYMVBQWWZVHO-UHFFFAOYSA-N
SMILES: CC(C)(C)CCl
CAS DataBase Reference: 753 · 753-89-9(CAS DataBase Reference)
FDA UNII: 3 J2EQV2JR · J3J2EQV2JR
EPA Substance Registry System: 1 · 1-Chloro-2,2-dimethylpropane (753-89-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07,GHS08
Signal word: Danger
Hazard statements: 225 · H225-H302-H317-H334
Precautionary statements: 210 · P210-P233-P240-P280-P301+P312-P303+P361+P353
PPE

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
tsca: TSCA listed
ridadr: UN 1993 3/PG 2
hs_code: 2903190090
risk_code: 11-22-43
Signal word: Danger
Symbol(GHS): GHS02,GHS07,GHS08
hazard_code: F,Xn
safety_code: 16-36/37
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225-H302-H317-H334
Hazard Classifications: Acute Tox. 4 OralFlam. Liq. 2Resp. Sens. 1Skin Sens. 1
Precautionary statements: P210-P233-P240-P280-P301+P312-P303+P361+P353

Chemistry & industry

Applications · 2 items

Uses1-Chloro-2,2-dimethylpropane is used as a reactant in the SN2 reaction for alkyl chlorides with Cl-; IMOMO(Integrated MO MO) method for large systems.

Uses1-Chloro-2,2-dimethylpropane was used as a substrate to perform the quantum mechanics calculations on LinB (a 33-kDa haloalkane dehalogenase from Sphingomonas paucimobilis UT26) to study which active site conformations and protonation states were eligible to result in catalysis.