3D Mol Similar

9-Bromo-1-nonanol

Iupac Name：9-bromononan-1-ol

CAS No.: 55362-80-6

Molecular Weight：223.15056

Modify Date.: 2022-10-31 02:58

Introduction: solid View more+

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1. Names and Identifiers

1.1 Name: 9-Bromo-1-nonanol
1.2 Synonyms: 1-Hydroxy-9-bromononane 1-Nonanol, 9-bromo- 9-Bromononanol

1.3 CAS No.: 55362-80-6

1.4 CID: 108700

1.5 EINECS(EC#): 611-262-6

1.6 Molecular Formula: C9H19BrO (isomer)

1.7 Inchi: InChI=1S/C9H19BrO/c10-8-6-4-2-1-3-5-7-9-11/h11H,1-9H2

1.8 InChkey: USJDOLXCPFASNV-UHFFFAOYSA-N

1.9 Canonical Smiles: C(CCCCO)CCCCBr

1.10 Isomers Smiles: C(CCCCO)CCCCBr

2. Properties

2.1 Density: 1.188

2.1 Melting point: 33-35℃

2.1 Boiling point: 125-126℃ (2 mmHg)

2.1 Refractive index: 1.476

2.1 Flash Point: >110℃

2.1 Precise Quality: 222.06200

2.1 PSA: 20.23000

2.1 logP: 3.10430

2.1 Solubility: Soluble in dichloromethane, ethyl acetate and hexane.

2.2 Appearance: solid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: solid 9-Bromo-1-nonanol Preparation Products And Raw materials Preparation Products

2.5 Color/Form: White to Yellow Solid

2.6 pKa: 15.19±0.10(Predicted)

2.7 Water Solubility: Soluble in dichloromethane, ethyl acetate and hexane.

2.8 Stability: Stable. Incompatible with strong oxidizing agents.

2.9 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S36

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes: Xi
Risk Statements:
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements:
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing

3.2 Specification: Product Categories of 9-Bromo-1-nonanol (CAS NO.55362-80-6) are omega-Bromoalkanols and Linear hydrocarbon series.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	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+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 : in CDCl3

13C NMR : Predict

1H NMR : 400 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

6. Synthesis Route

55362-80-6Total: 13 Synthesis Route

624-17-9 12 Suppliers

55362-80-6 120 Suppliers

Literatures:
Helvetica Chimica Acta, , vol. 9, p. 265
Yield: null

123-99-9 352 Suppliers

55362-80-6 120 Suppliers

Literatures:
Helvetica Chimica Acta, , vol. 9, p. 265
Yield: null

818-88-2 29 Suppliers

55362-80-6 120 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 34, # 12 p. 3952 - 3958
Yield: null

View all

7. Precursor and Product

precursor:

1732-10-1

172294-15-4

149051-24-1

624-17-9

92038-37-4

53596-82-0

67878-15-3

41059-02-3

818-88-2

3937-56-2

123-99-9

1146096-85-6

product :

35153-16-3

62871-09-4

41059-02-3

85920-71-4

35148-19-7

26543-36-2

16725-53-4

35835-78-0

2664-55-3

73674-10-9

34010-20-3

52957-16-1

173606-54-7

20194-46-1

144525-15-5

511545-94-1

463-24-1

1009-89-8

34540-51-7

58186-27-9

173606-50-3

104966-97-4

148757-89-5

131215-92-4

35289-31-7

View all

8. Other Information

8.0 Usage: 9-Bromo-1-nonanol is used as a pharmaceutical intermediate.

9. Computational chemical data

Molecular Weight: 223.15056g/mol
Molecular Formula: C₉H₁₉BrO
Compound Is Canonicalized: True
XLogP3-AA: 3.4
Exact Mass: 222.06193
Monoisotopic Mass: 222.06193
Complexity: 66.6
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 11
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: AAADceBwIAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBACAABSACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAACAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Recommended Suppliers

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11. Realated Product Infomation

53596-82-0 9-broMo-1-nonanol acetate

143-08-8 1-Nonanol

628-99-9 2-NONANOL

623-93-8 5-NONANOL

624-51-1 3-NONANOL

5932-79-6 4-NONANOL

70419-07-7 (R)-(-)-2-NONANOL

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