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1-Bromo-3,4-difluorobenzene structure
1-Bromo-3,4-difluorobenzene structure

1-Bromo-3,4-difluorobenzene

Iupac Name:4-bromo-1,2-difluorobenzene
CAS No.: 348-61-8
Molecular Weight:192.988826
Modify Date.: 2022-02-11 09:06
Introduction: Intermediates of Liquid Crystals 1-Bromo-3,4-difluorobenzene Preparation Products And Raw materials Raw materials View more+
1. Names and Identifiers
1.1 Name
1-Bromo-3,4-difluorobenzene
1.2 Synonyms

1-Bromo-3,4-difluorobenzene 3,4-Difluoro-1-Bromobenzene 3,4-DIFLUOROBROMOBENZENE 4-Brom-1,2-difluorbenzol 4-BROMO-1,2-DIFLUOROBENZENE 4-bromo-1,2-difluorobenzene(3,4-difluoro-bromobenzene) Benzene, 4-bromo-1,2-difluoro- NSC 10251

1.3 CAS No.
348-61-8
1.4 CID
67675
1.5 EINECS(EC#)
206-481-5
1.6 Molecular Formula
C6H3BrF2 (isomer)
1.7 Inchi
InChI=1S/C6H3BrF2/c7-4-1-2-5(8)6(9)3-4/h1-3H
1.8 InChkey
YMQPKONILWWJQG-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=C(C=C1Br)F)F
1.10 Isomers Smiles
C1=CC(=C(C=C1Br)F)F
2. Properties
3.1 Density
1.707
3.1 Melting point
-4℃
3.1 Boiling point
150-151℃
3.1 Refractive index
1.504-1.506
3.1 Flash Point
33℃
3.1 Precise Quality
191.93900
3.1 PSA
0.00000
3.1 logP
2.72730
3.1 Appearance
clear colorless to pale yellow liquid
3.2 Storage
Ambient temperatures.
3.3 Chemical Properties
clear colorless to pale yellow liquid
3.4 Color/Form
Clear colorless to pale yellow
3.5 Water Solubility
insoluble
3.6 StorageTemp
Flammables area
3. Use and Manufacturing
4.1 Usage
Intermediates of Liquid Crystals 1-Bromo-3,4-difluorobenzene Preparation Products And Raw materials Raw materials
4. Safety and Handling
5.1 Symbol
GHS02;GHS07;
5.1 Hazard Codes
Xi
5.1 Signal Word
Warning
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
5.1 Hazard Declaration
H226; H315; H319; H335
5.1 RIDADR
UN 1993
5.1 Caution Statement
P261; P305 + P351 + P338
5.1 WGK Germany
2
5.1 Specification

The 1-Bromo-3,4-difluorobenzene?with cas registry number of 348-61-8 is a kind of clear colorless to pale yellow liquid.?Both its systematic name and IUPAC name are the same which is called 4-bromo-1,2-difluorobenzene. It has the EINECS?registry number of 206-481-5. This chemical belongs to the following categories: Fluorobenzene; Aromatic Hydrocarbons (substituted) & Derivatives; Heterocyclic Compounds; Miscellaneous; Bromine Compounds; Fluorine Compounds; Aryl; C6; Halogenated Hydrocarbons.

The physical properties about this chemical are:?(1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 2.93; (5)ACD/BCF (pH 5.5): 98.95; (6)ACD/BCF (pH 7.4): 98.95; (7)ACD/KOC (pH 5.5): 933.08; (8)ACD/KOC (pH 7.4): 933.08; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.506; (13)Molar Refractivity: 33.93 cm3; (14)Molar Volume: 114 cm3; (15)Surface Tension: 32.3 dyne/cm; (16)Density: 1.692 g/cm3; (17)Flash Point: 33.3 °C ; (18) Enthalpy of Vaporization: 37.14 kJ/mol; (19)Boiling Point: 150.5 °C at 760 mmHg; (20)Vapour Pressure: 4.88 mmHg at 25°C; (21)Refractive index: 1.504-1.506; (22)Water solubility: insoluble.

Uses of?1-Bromo-3,4-difluorobenzene: it can be used as?intermediates of liquid crystals. Besides, it can react with?propan-2-one to give?2-(3,4-difluorophenyl)propan-2-ol?with reagent BuLi, solvent diethyl ether at the?temperature: 1.) -78 Deg C, 2.) -78 Deg C to room temperature. You can get 51% yield.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Therefore, wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. It is also?flammable.?Keep away from sources of ignition - No smoking.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(Br)ccc1F;
(2)InChI: InChI=1/C6H3BrF2/c7-4-1-2-5(8)6(9)3-4/h1-3H;
(3)InChIKey: YMQPKONILWWJQG-UHFFFAOYAJ

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. Computational chemical data
  • Molecular Weight: 192.988826g/mol
  • Molecular Formula: C6H3BrF2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 191.93862
  • Monoisotopic Mass: 191.93862
  • Complexity: 97.1
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • 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: AAADcQBgAYAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQBAAAABqACAEAgwAIAAAACAACBCAAACAAAgAAQIiAAAAKgIICKAERCAIAAggAAIihcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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