3-Bromofluorobenzene

Iupac Name：1-bromo-3-fluorobenzene

Molecular Weight：174.998363

Modify Date.: 2022-11-09 12:29

Introduction: Intermediates of Liquid Crystals 3-Bromofluorobenzene Preparation Products And Raw materials Preparation Products View more+

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1. Names and Identifiers

1.1 Name: 3-Bromofluorobenzene
1.2 Synonyms: 1-BROMO-3-FLUOROBENZENE 1-fluoro-3-bromobenzene 3-Bromo fluoro benzene 3-FLUOROBROMOBENZENE Benzene, 1-bromo-3-fluoro- Benzene, 1-fluoro-3-bromo- BroMo between fluoride EINECS 214-023-0 M-BROMOFLUOROBENZENE MFCD00000326 M-FLUOROBROMOBENZENE m-Fluorophenyl bromide

1.3 CAS No.: 1073-06-9

1.4 CID: 14082

1.5 EINECS(EC#): 214-023-0

1.6 Molecular Formula: C6H4BrF (isomer)

1.7 Inchi: InChI=1S/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4H

1.8 InChkey: QDFKKJYEIFBEFC-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC(=C1)Br)F

1.10 Isomers Smiles: C1=CC(=CC(=C1)Br)F

2. Properties

2.1 Density: 1.567

2.1 Melting point: -8°C

2.1 Boiling point: 148-150℃

2.1 Refractive index: 1.526-1.528

2.1 Flash Point: 38℃

2.1 Precise Quality: 173.94800

2.1 PSA: 0.00000

2.1 logP: 2.58820

2.1 Solubility: 0.4g/l

2.2 Appearance: clear colourless tolight yellow liquid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: Clearcolourlesstolightyellowliqui

2.5 Color/Form: Clear colorless to light yellow

2.6 Water Solubility: insoluble

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

2.8 StorageTemp: Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Usage: Intermediates of Liquid Crystals 3-Bromofluorobenzene Preparation Products And Raw materials Preparation Products

4. Safety and Handling

4.1 Symbol: GHS02, GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R10;R36/37/38

4.1 Safety Statements: S16;S26;S37/39

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H226-H302-H315-H319

4.1 RIDADR: UN 1993

4.1 Caution Statement: P305 + P351 + P338

4.1 WGK Germany: 2

4.1 RTECS: DA1225000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: A skin and eye irritant. When heated to decomposition it emits very toxic fumes of F^? and Br^?.
The Hazard Codes of Benzene,1-bromo-3-fluoro- (1073-06-9):?Xn,Xi,?F
Hazard Note: Flammable/Irritant
HazardClass: 3
The Risk Statements information of?Benzene,1-bromo-3-fluoro- (1073-06-9):
10:? Flammable?
22:? Harmful if swallowed?
20/21/22:? Harmful by inhalation, in contact with skin and if swallowed?
36/37/38:? Irritating to eyes, respiratory system and skin?
36/38:? Irritating to eyes and skin?
The Safety Statements information of?Benzene,1-bromo-3-fluoro- (1073-06-9):
16:? Keep away from sources of ignition - No smoking?
26:? In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
36:? Wear suitable protective clothing?
37/39:? Wear suitable gloves and eye/face protection?
RIDADR: UN 1993 3/PG 3
WGK Germany: 2
RTECS: DA1225000
PackingGroup: III
HS Code: 29036990

4.3 Specification: ??Benzene,1-bromo-3-fluoro- ,?its cas register number is 1073-06-9. It also can be called?1-Bromo-3-fluorobenzene ; 1-Fluoro-3-bromobenzene ; 3-Bromfluorbenzen ; 3-Bromofluorobenzene ; m-Bromofluorobenzene ; m-Fluorobromobenzene ;
?m-Fluorophenyl bromide .?Benzene,1-bromo-3-fluoro- (CAS NO.1073-06-9) is a clear colourless tolight yellow liquid.

4.4 Toxicity

1.	???	skn-rbt 500?mg/24H MOD	???	28ZPAK ?? Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.:?1972,32.
2.	???	eye-rbt 20?mg/24H MOD	???	28ZPAK ?? Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.:?1972,32.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye 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. P270 Do not eat, drink or smoke when using this product.
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. P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. 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.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

gas

SOLUTION (10% IN CCl4 FOR 5000-1350 CM-1, 10% IN CS2 FOR 1350-625 CM-1)

Mass spectrum (electron ionization)

7. Synthesis Route

1073-06-9Total: 9 Synthesis Route

625-98-9 88 Suppliers

1073-06-9 285 Suppliers

Literatures:
Tetrahedron, , vol. 50, # 45 p. 12913 - 12922
Yield: ~14%

462-06-6 138 Suppliers

1073-06-9 285 Suppliers

Literatures:
US2095275 , ;
Yield: null

108-86-1 200 Suppliers

1072-85-1 238 Suppliers

1073-06-9 285 Suppliers

460-00-4 348 Suppliers

Literatures:
Cacace, F.; Giacomello, P.; Wolf, A. P. Journal of the American Chemical Society, 1980 , vol. 102, # 10 p. 3511 - 3515
Yield: ~60%

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8. Precursor and Product

precursor:

625-98-9

1430342-19-0

462-06-6

108-86-1

75-15-0

1121-86-4

product :

2561-17-3

80254-64-4

2105-94-4

399-52-0

455-36-7

768-35-4

400-91-9

28593-13-7

396-64-5

372-19-0

462-06-6

54300-35-5

2557-77-9

26603-18-9

625-98-9

700-36-7

350-51-6

365-17-3

17318-03-5

658-27-5

23039-94-3

1717-22-2

3801-89-6

372-20-3

696-39-9

View all

9. Other Information

9.0 BRN: 1853969

9.1 Chemical Properties: Clearcolourlesstolightyellowliqui

9.2 Uses: Intermediates of Liquid Crystals

10. Computational chemical data

Molecular Weight: 174.998363g/mol
Molecular Formula: C₆H₄BrF
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 173.94804
Monoisotopic Mass: 173.94804
Complexity: 74.9
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
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: AAADcYBgAQAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQBAAAABqACAEAgwAIAAAACAACBCAAACAAAgAAQIiAAAAKgIICKAERCAIAAggAAIihcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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