Basic information
- Standard SMILES
N#Cc1ccc(Br)cc1F- InChIKey
HGXWRDPQFZKOLZ-UHFFFAOYSA-N- Molecular formula
- C7H3BrFN
- Average molar mass
- 200.01 g/mol
- Monoisotopic mass
- 198.94328942
Names & identifiers
- Preferred name
- 4-Bromo-2-fluorobenzonitrile
- IUPAC
- 4-bromo-2-fluorobenzonitrile
- English name
- 4-Bromo-2-fluorobenzonitrile
- Molecular formula
- C7H3BrFN
- Molecular weight
- 200.01
Names & synonyms
4-Bromo-2-fluorobenzonitrile105942-08-3HGXWRDPQFZKOLZ-UHFFFAOYSA-DTXSID60352911RefChem:98080DTXCID30303975600-701-7HGXWRDPQFZKOLZ-UHFFFAOYSA-NInChI=1/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H2-fluoro-4-bromobenzonitrileMFCD00143264BENZONITRILE, 4-BROMO-2-FLUORO-
Show more names
1-Fluoro-2-cyano-5-bromobenzene4-cyano-3-fluoro-1-broMobenzeneCAS:105942-08-34-Bromo-2-fluorobenz4-Bromo-2-fuorobenzonitrile4-Bromo-2-fluorobenzonitrile98%4-Bromo-2-fluorobenzonitrile 98%
4-bromo-2-fluorobenzenecarbonitrile1-bromo-4-cyano-3-fluoro-benzeneAKOS005259869AC-1872PS-8221B2745EN300-968284-Bromo-2-fluoro-benzonitrile
Database identifiers
- CAS
105942-08-3- PubChem CID
- 736029
- DTXSID
DTXSID60352911- EC Number
- 600-701-7
- Nikkaji
- J331.594K
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Melting point
- 69 · 69-72 °C
- Boiling point
- 238 · 238-239°C
- Density
- 1.7286 · 1.7286 (rough estimate)
- refractive index
- 1.532 · 1.5320 (estimate)
- Flash point
- 238 · 238-239°C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- Crystalline Powder or Chunks
- color
- White to light brown
- Water Solubility
- insoluble
- BRN
- 4231143 · 4231143
- InChI
- InChI=1S/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
- InChIKey
- HGXWRDPQFZKOLZ-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(Br)C=C1F
- CAS DataBase Reference
- 105942 · 105942-08-3(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335-H301-H331
- Precautionary statements
- 304 · P304+P340-P501a-P261-P280-P305+P351+P338-P264-P270-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501
- Hazard Codes
- Xn,T,Xi
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 36 · 36/37/39-26-22-36
- RIDADR
- 3439 · 3439
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- REACH Registrations
- Active
- Limited Quantities
- 5 kg · 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
Warning
H302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 15-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/34484
Hazard Classes and CategoriesAcute Tox. 4 (98.1%)
Safety data
- wgk
- 3
- ridadr
- 3439
- hs_code
- 29269090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic
- safety_code
- 36/37/39-26-22-36
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302-H312-H315-H319-H332-H335-H301-H331
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Precautionary statements
- P304+P340-P501a-P261-P280-P305+P351+P338-P264-P270-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501
Chemistry & industry
Applications
Uses4-Bromo-2-fluorobenzonitrile is used as a OLED intermediate, Pharmaceutical, electronic and chemical intermediate. It is used in the synthesis of heterocycles and liquid crystals.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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