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630-17-1 molecular structure
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1-bromo-2,2-dimethylpropane

ChemBase ID: 147116
Molecular Formular: C5H11Br
Molecular Mass: 151.04484
Monoisotopic Mass: 150.00441235
SMILES and InChIs

SMILES:
CC(C)(C)CBr
Canonical SMILES:
BrCC(C)(C)C
InChI:
InChI=1S/C5H11Br/c1-5(2,3)4-6/h4H2,1-3H3
InChIKey:
CQWYAXCOVZKLHY-UHFFFAOYSA-N

Cite this record

CBID:147116 http://www.chembase.cn/molecule-147116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2,2-dimethylpropane
IUPAC Traditional name
propane, 1-bromo-2,2-dimethyl-
Synonyms
Neopentyl bromide
1-Bromo-2,2-dimethylpropane
1-Bromo-2,2-dimethylpropane
Neopentyl bromide
新戊基溴
1-溴-2,2-二甲基丙烷
溴化新戊烷
CAS Number
630-17-1
EC Number
211-132-5
MDL Number
MFCD00000209
Beilstein Number
1730989
PubChem SID
24855020
162241307
24850267
PubChem CID
12415

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12415 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.643814  LogD (pH = 7.4) 2.643814 
Log P 2.643814  Molar Refractivity 32.4381 cm3
Polarizability 12.648314 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)
Boiling Point
104-106°C expand Show data source
105-106 °C/767 mmHg(lit.) expand Show data source
Flash Point
44.6 °F expand Show data source
6°C(42°F) expand Show data source
7 °C expand Show data source
Density
1.195 expand Show data source
1.199 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4360 expand Show data source
n20/D 1.436 expand Show data source
n20/D 1.436(lit.) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 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
11-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 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-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P261-P305 + P351 + P338 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
≥98.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)3CCH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 249890 external link
Packaging
5, 25 g in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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