3D Mol Similar

7-Bromo-1-heptene

Iupac Name：7-bromohept-1-ene

CAS No.: 4117-09-3

Molecular Weight：177.08

Modify Date.: 2022-11-29 12:42

Introduction:

Colorless liquid

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1. Names and Identifiers

1.1 Name: 7-Bromo-1-heptene
1.2 Synonyms: 1-Bromo-6-heptene 7-Bromo-1-heptene 7-Bromo-1-hexene 7-Bromo-1-pentene 7-BROMOHEPT-1-ENE Hept-6-en-1-yl bromide

1.3 CAS No.: 4117-09-3

1.4 CID: 524450

1.5 EINECS(EC#): 1312995-182-4

1.6 Molecular Formula: C7H13Br (isomer)

1.7 Inchi: InChI=1S/C7H13Br/c1-2-3-4-5-6-7-8/h2H,1,3-7H2

1.8 InChkey: GNYDYUQVALBGGZ-UHFFFAOYSA-N

1.9 Canonical Smiles: C=CCCCCCBr

1.10 Isomers Smiles: C=CCCCCCBr

2. Properties

2.1 Density: 1.162

2.1 Melting point: 0°C

2.1 Boiling point: 27℃ (1 mmHg)

2.1 Refractive index: 1.466

2.1 Flash Point: 58℃

2.1 Precise Quality: 176.02000

2.1 PSA: 0.00000

2.1 logP: 3.12770

2.1 Appearance: Colorless to pale yellow Liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Colorless liquid 7-Bromo-1-hepteneSupplier

2.4 Color/Form: Colorless to pale yellow

2.5 Water Solubility: Slightly soluble in water.

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S36

3.1 Packing Group: Ⅲ

3.1 Hazard Class: 3

3.1 Hazard Declaration: H226-H315-H319-H335

3.1 RIDADR: UN 1993

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: Safty information about 7-Bromo-1-heptene (CAS NO.4117-09-3) is:
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
RIDADR: UN 1993 3/PG 3
WGK Germany: 3
HazardClass: IRRITANT, FLAMMABLE

3.2 Specification: 7-Bromo-1-heptene , its cas register number is 4117-09-3. It also can be called 6-bromohex-1-ene ; 1-Bromo-6-heptene ; 6-Heptenyl-1-bromide .

4. 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

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Synthesis Route

4117-09-3Total: 10 Synthesis Route

4117-10-6 6 Suppliers

4117-09-3 78 Suppliers

Literatures:
Ma, Zengxiao; Yang, Xiaomei; Zhang, Yushun; Huang, Xiangzhong; Tao, Yunhai Synlett, 2012 , # 4 p. 581 - 584
Yield: ~85%

1119-60-4 12 Suppliers

4117-09-3 78 Suppliers

Literatures:
Chemische Berichte, , vol. 98, p. 3010 - 3014
Yield: null

4549-31-9 47 Suppliers

4117-09-3 78 Suppliers

Literatures:
Tetrahedron Letters, , vol. 29, # 10 p. 1137 - 1138
Yield: null

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7. Precursor and Product

precursor:

107643-11-8

34164-50-6

1730-25-2

106-95-6

110-52-1

1119-60-4

4549-31-9

4117-10-6

product :

18654-84-7

1454-85-9

111-82-0

37865-98-8

4101-68-2

18719-24-9

592-76-7

923604-74-4

190083-35-3

5048-29-3

40642-40-8

21964-49-8

17206-61-0

816419-99-5

197901-17-0

29823-21-0

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8. Other Information

8.0 Usage: It is used in synthetic chemistry as an alkylating agent. Also used as a reagent in the synthesis of (R)-(+)-Lasiodiplodin, a macrolide that exhibits potent antileukemic activity against human tumors.

9. Computational chemical data

Molecular Weight: 177.08g/mol
Molecular Formula: C₇H₁₃Br
Compound Is Canonicalized: True
XLogP3-AA: 3.3
Exact Mass: 176.02006
Monoisotopic Mass: 176.02006
Complexity: 50.3
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 8
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
CACTVS Substructure Key Fingerprint: AAADccBgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGABAAAABSACAAAAAAAAAAACAACBCAAAAAAAgAAAIAAAAACgAAAIAAQAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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