Basic information
- Standard SMILES
Brc1ccoc1- InChIKey
LXWLEQZDXOQZGW-UHFFFAOYSA-N- Molecular formula
- C4H3BrO
- Average molar mass
- 146.97 g/mol
- Monoisotopic mass
- 145.93673
Names & identifiers
- Preferred name
- 3-Bromofuran
- IUPAC
- 3-bromofuran
- English name
- 3-Bromofuran
- Molecular formula
- C4H3BrO
- Molecular weight
- 146.97
Names & synonyms
3-BromofuranFuran, 3-bromo-beta-Bromofuran.beta.-BromofuranDTXSID10176508EINECS 244-744-6RefChem:93244DTXCID3098999244-744-6InChI=1/C4H3BrO/c5-4-1-2-6-3-4/h1-3LXWLEQZDXOQZGW-UHFFFAOYSA-N22037-28-1
Show more names
3-bromofuraneb-Bromofuranβ-BroMofuranBROMOFURANE-33-Bromofuran99%3-Bromofuran 97%
MFCD00005347YQ2XT7CKM53-Furyl bromide; beta-Bromofuran;3-Furyl bromide3-bromo furan3-bromo-furan3-Bromofuran, 97%UNII-YQ2XT7CKM5
Database identifiers
- CAS
22037-28-1- PubChem CID
- 89164
- DTXSID
DTXSID10176508- UNII
- YQ2XT7CKM5
- EC Number
- 244-744-6
- Nikkaji
- J225.527H
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 13.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 46
Physicochemical properties
- Melting point
- 131.5 · 131.5-132 °C
- Boiling point
- 103 °C · 103 °C (lit.)
- Density
- 1.635 g/mL · 1.635 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.496(lit.)
- Flash point
- 38 °F · 38 °F
- storage temp.
- -20 °C · -20°C
- solubility
- Chloroform, Ethyl Acetate
- form
- Liquid
- color
- Clear yellow to orange to brown
- Water Solubility
- Soluble in chloroform, ethyl acetate. Insoluble in water.
- BRN
- 105337 · 105337
- InChI
- InChI=1S/C4H3BrO/c5-4-1-2-6-3-4/h1-3H
- InChIKey
- LXWLEQZDXOQZGW-UHFFFAOYSA-N
- SMILES
- O1C=CC(Br)=C1
- CAS DataBase Reference
- 22037 · 22037-28-1(CAS DataBase Reference)
- FDA UNII
- 2 XT7CKM5 · YQ2XT7CKM5
- NIST Chemistry Reference
- 3 · Furan, 3-bromo-(22037-28-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 225 · H225
- Precautionary statements
- 210 · P210-P233-P240-P241-P242-P243
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xi
- Risk Statements
- 11 · 11-36/37/38
- Safety Statements
- 16 · 16-23-24/25-37/39-26-33-29-7/9
- RIDADR
- 1993 · UN 1993 3/PG 2
- WGK Germany
- 3 · 3
- F
- 10 · 10
- Hazard Note
- Highly Flammable/Irritant
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29321900 · 29321900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 · Flam. Liq. 2
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
Safety data
- F
- 10
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29321900
- risk_code
- 11-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- F,Xi
- hazard_note
- Highly Flammable/Irritant
- safety_code
- 16-23-24/25-37/39-26-33-29-7/9
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Flam. Liq. 2
- Precautionary statements
- P210-P233-P240-P241-P242-P243
Chemistry & industry
Applications
Uses3-Bromofuran is heterocyclic building block used in organic synthesis. 3-Bromofuran is one of the volatile metabolites discussed in studies for detecting and discriminating diseases of onion.
Upstream & downstream products
Upstream raw materials
Downstream products
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