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2550-36-9 molecular structure
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(bromomethyl)cyclohexane

ChemBase ID: 150442
Molecular Formular: C7H13Br
Molecular Mass: 177.08212
Monoisotopic Mass: 176.02006242
SMILES and InChIs

SMILES:
C1CCC(CC1)CBr
Canonical SMILES:
BrCC1CCCCC1
InChI:
InChI=1S/C7H13Br/c8-6-7-4-2-1-3-5-7/h7H,1-6H2
InChIKey:
UUWSLBWDFJMSFP-UHFFFAOYSA-N

Cite this record

CBID:150442 http://www.chembase.cn/molecule-150442.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(bromomethyl)cyclohexane
IUPAC Traditional name
(bromomethyl)cyclohexane
Synonyms
(Bromomethyl)cyclohexane
Cyclohexylmethyl bromide
(Bromomethyl)cyclohexane
溴甲基环己烷
环己基甲基溴
(溴甲基)环己烷
CAS Number
2550-36-9
MDL Number
MFCD00001509
Beilstein Number
635738
PubChem SID
162244603
24892315
PubChem CID
137636

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1357932  LogD (pH = 7.4) 3.1357932 
Log P 3.1357932  Molar Refractivity 40.0408 cm3
Polarizability 15.571908 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
76-77 °C/26 mmHg(lit.) expand Show data source
99-100°C/40mm expand Show data source
Flash Point
134.6 °F expand Show data source
57 °C expand Show data source
68°C(154°F) expand Show data source
Density
1.269 expand Show data source
1.269 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4935 expand Show data source
n20/D 1.492 expand Show data source
n20/D 1.492(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 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
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
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
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H11CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C106003 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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