Basic information
- CAS
3832-48-2- Standard SMILES
O=C(Cl)C(F)(F)Br- InChIKey
LYJKGSALBRSKNL-UHFFFAOYSA-N- Molecular formula
- C2BrClF2O
- Average molar mass
- 193.37 g/mol
- Monoisotopic mass
- 191.87891
Names & identifiers
- Preferred name
- Bromodifluoroacetyl chloride
- IUPAC
- 2-bromo-2,2-difluoroacetyl chloride
- English name
- Bromodifluoroacetyl chloride
- Molecular formula
- C2BrClF2O
- Molecular weight
- 193.37
Names & synonyms
Show more names
Database identifiers
- CAS
3832-48-2- PubChem CID
- 520892
- DTXSID
DTXSID90334487- EC Number
- 671-811-0
- Nikkaji
- J2.470.696F
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 93
Physicochemical properties
- Boiling point
- 50 °C · 50 °C
- Density
- 2.053 · 2.053±0.06 g/cm3(Predicted)
- refractive index
- 1.3853 · 1.3853
- form
- liquid
- color
- Clear, colourless
- InChI
- InChI=1S/C2BrClF2O/c3-2(5,6)1(4)7
- InChIKey
- LYJKGSALBRSKNL-UHFFFAOYSA-N
- SMILES
- C(Cl)(C(Br)(F)F)=O
- CAS DataBase Reference
- 3832 · 3832-48-2(CAS DataBase Reference)
- Symbol(GHS)
- 2 · GHS02,GHS05
- Signal word
- Danger
- Hazard statements
- 226 · H226-H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3265 · 3265
- HazardClass
- CORROSIVE
- HS Code
- 29161900 · 29161900
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H226 (90.9%): Flammable liquid and vapor [Warning Flammable liquids];H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Toxicology
Treatment
EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.
Health Effects
Bromine vapour causes irritation and direct damage to the mucous membranes. Elemental bromine also burns the skin. The bromide ion is a central nervous system depressant and chronic exposure produces neuronal effects. This is called bromism and can result in central reactions reaching from somnolence to coma, cachexia, exicosis, loss of reflexes or pathologic reflexes, clonic seizures, tremor, ataxia, loss of neural sensitivity, paresis, papillar edema of the eyes, abnormal speech, cerebral edema, delirium, aggressiveness, and psychoses. (L625, L626, L627)
Toxicity Summary
Bromine is a powerful oxidizing agent and is able to release oxygen free radicals from the water in mucous membranes. These free radicals are also potent oxidizers and produce tissue damage. In additon, the formation of hydrobromic and bromic acids will result in secondary irritation. The bromide ion is also known to affect the central nervous system, causing bromism. This is believed to be a result of bromide ions substituting for chloride ions in the in actions of neurotransmitters and transport systems, thus affecting numerous synaptic processes. (L626, L627, A543)
Signs and Symptoms
Bromine vapour causes irritation and direct damage to the mucous membranes. Symptoms include lacrimation, rhinorrhoea, eye irritation with mucous secretions from the oropharyngeal and upper airways, coughing, dyspnoea, choking, wheezing, epistaxis, and headache. The bromide ion is a central nervous system depressant producing ataxia, slurred speech, tremor, nausea, vomiting, lethargy, dizziness, visual disturbances, unsteadiness, headaches, impaired memory and concentration, disorientation and hallucinations. This is called bromism. (L626, L627)
Safety data
- ridadr
- 3265
- hs_code
- 29161900
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39
- hazard_class
- CORROSIVE
- Hazard statements
- H226-H314
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Pharmacology
Metabolism/Metabolites
Bromine is mainly absorbed via inhalation, but may also enter the body through dermal contact. Bromine salts can be ingested. Due to its reactivity, bromine quickly forms bromide and may be deposited in the tissues, displacing other halogens. (L626)
Uses & manufacturing
Uses
It is used as a starting material for the synthesis of (biologically active) _,_-difluoro-_-lactams and the synthesis of trifluoromethylated C-nucleosides. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock.
Applications
UsesBromodifluoroacetyl Chloride is used in preparation of Haloalkyl Acid Halide. Also, used in preparation of 3-Pyridinyl substituted Triazolopyrazines, Triazolopyridazines, and Triazolopyridines as ion channel modulators.
Upstream & downstream products
Downstream products
Suppliers26 total
Related reactions
Compound notes
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