5-Bromo-m-xylene

Iupac Name：1-bromo-3,5-dimethylbenzene

Molecular Weight：185.06106

Modify Date.: 2022-11-05 05:08

Introduction: 5-Bromo-m-xylene has been used in the synthesis of substituted 2,2′-bis(diphenylphosphanylmethyl)-1,1′-binaphthyl derivatives. View more+

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1. Names and Identifiers

1.1 Name: 5-Bromo-m-xylene
1.2 Synonyms: 1-BROMO-3,5-DIMETHYLBENZENE 3,5-Dimethylbromobenzene 5-Bromo-1,3-dimethylbenzene 5-Bromo-1,3-xylene 5-BROMOMETAXYLENE 5-BROMO-M-XYLENE m-Xylene, 5-bromo-

1.3 CAS No.: 556-96-7

1.4 CID: 136357

1.5 Molecular Formula: C8H9Br (isomer)

1.6 Inchi: InChI=1S/C8H9Br/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3

1.7 InChkey: LMFRTSBQRLSJHC-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=CC(=CC(=C1)Br)C

1.9 Isomers Smiles: CC1=CC(=CC(=C1)Br)C

2. Properties

2.1 Density: 1.362

2.1 Melting point: -20.49°C (estimate)

2.1 Boiling point: 202-204℃

2.1 Refractive index: 1.5475-1.5495

2.1 Flash Point: 87℃

2.1 Precise Quality: 183.98900

2.1 PSA: 0.00000

2.1 logP: 3.06590

2.1 Solubility: Miscible with tetrahydrofuran.

2.2 Appearance: pale yellow to clear transparent liquid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: white to light yellow crystal powder

2.5 Color/Form: Clear colorless to light yellow

2.6 Water Solubility: Miscible with tetrahydrofuran.

2.7 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.8 StorageTemp: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S37/39

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes: Xi
Risk Statements: 36/37/38?
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36/37/39-37/39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection?
S37/39: Wear suitable gloves and eye/face protection
WGK Germany: 3
Hazard Note: Irritant
HS Code: 29036990

3.2 Specification: ?3,5-Dimethylbromobenzene (CAS NO.556-96-7)? is also called 5-Bromo-1,3-xylene ; m-Xylene, 5-bromo- ;?5-Bromo-m-xylene ; 5-Bromometaxylene ; 5-Bromo-3,5-dimethylbenzene ; 1-Bromo-3,5-dimethylbenzene .

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

1H NMR : 400 MHz in CDCl3

IR : liquid film

Mass

Mass spectrum (electron ionization)

6. Synthesis Route

556-96-7Total: 12 Synthesis Route

95-68-1 127 Suppliers

556-96-7 179 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 24, p. 1301,1305
Yield: null

108-69-0 96 Suppliers

556-96-7 179 Suppliers

Literatures:
Lee, Jong Gun; Cha, Hee Tae Tetrahedron Letters, 1992 , vol. 33, # 22 p. 3167 - 3168
Yield: ~89%

108-38-3 84 Suppliers

556-96-7 179 Suppliers

Literatures:
Kodomari, Mitsuo; Satoh, Hiroaki; Yoshitomi, Suehiko Bulletin of the Chemical Society of Japan, 1988 , vol. 61, # 11 p. 4149 - 4150
Yield: ~84%

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7. Precursor and Product

precursor:

95-68-1

41825-73-4

325142-93-6

22445-41-6

328-70-1

172975-69-8

108-38-3

108-69-0

576-22-7

583-70-0

product :

325142-93-6

22445-41-6

540743-29-1

137219-82-0

124289-24-3

524695-90-7

120173-41-3

6366-06-9

51760-22-6

74289-57-9

651312-80-0

51760-23-7

39943-61-8

866324-40-5

34696-73-6

69227-47-0

71360-06-0

105337-18-6

131180-63-7

58530-13-5

36440-58-1

206559-40-2

207513-05-1

187344-92-9

39101-54-7

View all

8. Other Information

8.0 Usage: 5-Bromo-m-xylene is used in the preparation of substituted 2,2'-bis(diphenylphosphanylmethyl)-1,1'-binaphthyl derivatives. It is also used to prepare o-tolyl-3,5-xylyl ether by reacting with o-cresol. Further, it is an organic building block used in the synthesis of various chemicals as well as in the preparation of tri-o-tolylphosphine.

9. Computational chemical data

Molecular Weight: 185.06106g/mol
Molecular Formula: C₈H₉Br
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 183.98876
Monoisotopic Mass: 183.98876
Complexity: 80.6
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 9
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: AAADccBwAAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGABAAAABrACAGAAyAIAAAACAAiBCAAACAAAgAAQAiAAAAKgIICKAERCAIAAggAAIihcAgEAOAAACEAAAAAAAAAQgAAAAAAAAAAAAAA==

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