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6-Bromo-1-hexene structure
6-Bromo-1-hexene structure

6-Bromo-1-hexene

Iupac Name:6-bromohex-1-ene
CAS No.:2695-47-8
Molecular Weight:163.058
1. Names and Identifiers
1.1 Name
6-Bromo-1-hexene
1.2 Synonyms

1-Bromo-5-hexene 1-Bromohex-5-ene 1-Hexene, 6-bromo- 1-Hexene,6-bromo- 5-HEXEN-1-YL BROMIDE 5-Hexenyl bromide 6-BROMOHEX-1-ENE 6-Bromohexene BROMO(6-)-1-HEXENE

1.3 CAS No.
2695-47-8
1.4 CID
75906
1.5 EINECS(EC#)
220-267-9
1.6 Molecular Formula
C6H11Br (isomer)
1.7 Inchi
InChI=1S/C6H11Br/c1-2-3-4-5-6-7/h2H,1,3-6H2
1.8 InChkey
RIMXEJYJXDBLIE-UHFFFAOYSA-N
1.9 Canonical Smiles
C=CCCCCBr
1.10 Isomers Smiles
C=CCCCCBr
2. Properties
3.1 Density
1.217
3.1 Melting point
-102.35°C (estimate)
3.1 Boiling point
47-51℃ (16 mmHg)
3.1 Refractive index
n20/D 1.4652(lit.)
3.1 Flash Point
52℃
3.1 Vapour pressure
4.36mmHg at 25°C
3.1 Precise Quality
162.00400
3.1 PSA
0.00000
3.1 logP
2.73760
3.1 Appearance
colourless liquid
3.2 Chemical Properties
colourless liquid
3.3 Color/Form
Clear slightly yellow
3.4 Water Solubility
Not miscible in water.
3.5 Stability
Stable. Incompatible with strong oxidizing agents, strong bases. Flammable.
3.6 StorageTemp
Refrigerator
3. Use and Manufacturing
4.1 Storage
Ambient temperatures.
4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Risk Statements
R10;R36/37/38
5.1 Safety Statements
S16;S26;S37/39
5.1 Packing Group
III
5.1 Hazard Class
3.2
5.1 RIDADR
UN 1993
5.1 WGK Germany
3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Usage
6-Bromo-1-hexene was used in the preparation of epoxide, 6-bromo-1,2-epoxyhexane. It was also used in a simple, direct preparation of 4-alkenylbenzonitriles via anionic reduced forms of terephthalonitrile in liquid ammonia.
10. Computational chemical data
  • Molecular Weight:163.058g/mol
  • Molecular Formula:C6H11Br
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.8
  • Exact Mass:162.00441
  • Monoisotopic Mass:162.00441
  • Complexity:41.4
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0
  • Heavy Atom Count:7
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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