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753-89-9 molecular structure
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1-chloro-2,2-dimethylpropane

ChemBase ID: 149671
Molecular Formular: C5H11Cl
Molecular Mass: 106.59384
Monoisotopic Mass: 106.05492803
SMILES and InChIs

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

Cite this record

CBID:149671 http://www.chembase.cn/molecule-149671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
753-89-9
EC Number
212-040-8
MDL Number
MFCD00000941
Beilstein Number
1730985
PubChem SID
24856587
162243834
PubChem CID
12956

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4583187  LogD (pH = 7.4) 2.4583187 
Log P 2.4583187  Molar Refractivity 29.4546 cm3
Polarizability 11.753411 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-20 °C(lit.) expand Show data source
-20°C expand Show data source
Boiling Point
83-84°C expand Show data source
84-85 °C(lit.) expand Show data source
Flash Point
15.8 °F expand Show data source
-8°C(17°F) expand Show data source
-9 °C expand Show data source
Density
0.866 g/mL at 25 °C(lit.) expand Show data source
0.868 expand Show data source
Refractive Index
1.4039 expand Show data source
n20/D 1.4039(lit.) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN1107 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-22-43 expand Show data source
11-36/37/38 expand Show data source
Safety Statements
16-36/37 expand Show data source
9-16-26-33-37-43h-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
H225-H302-H317 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
P210-P280 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 2 expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
(CH3)3CCH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 274496 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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