Basic information
- Standard SMILES
Fc1cccc(Br)c1- InChIKey
QDFKKJYEIFBEFC-UHFFFAOYSA-N- Molecular formula
- C6H4BrF
- Average molar mass
- 175 g/mol
- Monoisotopic mass
- 173.94804
Names & identifiers
- Preferred name
- 1-Bromo-3-fluorobenzene
- IUPAC
- 1-bromo-3-fluorobenzene
- English name
- 3-Bromofluorobenzene
- Molecular formula
- C6H4BrF
- Molecular weight
- 175
Names & synonyms
1-BROMO-3-FLUOROBENZENE3-Bromofluorobenzene1073-06-9m-BromofluorobenzeneBenzene, 1-bromo-3-fluoro-m-Fluorobromobenzene1-Fluoro-3-bromobenzenem-Fluorophenyl bromideBenzene, 1-fluoro-3-bromo-NSC-10267FP4T6BX2WDDTXSID9061461
Show more names
3-BromofL3-bromfluorbenzene3-bromofluorobenzne
RefChem:75109DTXCID3033066214-023-03-Bromfluorbenzen3-fluorobromobenzene3-fluoro-1-bromobenzene1-bromo-3-fluoro-BenzeneNSC 10267
Database identifiers
- CAS
1073-06-9- PubChem CID
- 14082
- DTXSID
DTXSID9061461- UNII
- FP4T6BX2WD
- EC Number
- 214-023-0
- Nikkaji
- J54.890A
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 74
Experimental & physicochemical properties
Kovats Retention Index932.8
Physicochemical properties
- Melting point
- -8 °C · -8°C
- Boiling point
- 149 · 149-151 °C(lit.)
- Density
- 1.567 g/mL · 1.567 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.526(lit.)
- Flash point
- 102 °F · 102 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.4 g/l · 0.4g/l
- form
- Liquid
- Specific Gravity
- 1.567 · 1.567
- color
- Clear colorless to light yellow
- Water Solubility
- insoluble
- BRN
- 1853969 · 1853969
- Henry's Law Constant
- 2.9 · 2.9×10-3 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- InChI
- 1S/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4H
- InChIKey
- QDFKKJYEIFBEFC-UHFFFAOYSA-N
- SMILES
- Fc1cccc(Br)c1
- CAS DataBase Reference
- 1073 · 1073-06-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 T6BX2WD · FP4T6BX2WD
- NIST Chemistry Reference
- 1 · Benzene, 1-bromo-3-fluoro-(1073-06-9)
- EPA Substance Registry System
- 1 · Benzene, 1-bromo-3-fluoro- (1073-06-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 226 · H226-H302+H332-H315-H317-H411
- Precautionary statements
- 210 · P210-P273-P280-P301+P312-P303+P361+P353-P304+P340+P312
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,F,Xi
- Risk Statements
- 10 · 10-22-36/38-36/37/38-20/21/22
- Safety Statements
- 26 · 26-36-37/39-16
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 2 · 2
- RTECS
- 1225000 · DA1225000
- Hazard Note
- Flammable/Irritant
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29036990 · 29036990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 InhalationAcute · Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 2Flam. Liq. 3Skin Irrit. 2Skin Sens. 1
- REACH Registrations
- Inactive
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.5% (2 of 79) of reports.
Warning
H226 (97.5%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (94.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (96.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (94.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 79 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 79 reports by companies.；There are 9 notifications provided by 77 of 79 reports by companies with hazard statement code(s).；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
Regulatory Information
Status: Active Update: 06-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30641
1-Bromo-3-fluorobenzene: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (97.5%)；Acute Tox. 4 (94.9%)；Skin Irrit. 2 (96.2%)；Eye Irrit. 2A (94.9%)
Toxicology
RAIS Toxicity Values
0.03
SCREEN Current
0.0003
SCREEN Current
0.003
PPRTV Current
EPA Provisional Peer-Reviewed Toxicity Values
1-Bromo-3-fluorobenzene
PDF Document
Inadequate information to assess carcinogenic potential
2017
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
2.30e+01
3.50e+02
4.90e+00
1.00e+01
4.70e-03
3.00e-04
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
7.00e+01
1.10e+03
1.50e+01
1.00e+01
3.00e-04
Volatile
Regulatory information
Regulatory Information
Status: Active Update: 06-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30641
1-Bromo-3-fluorobenzene: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DA1225000
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29036990
- risk_code
- 10-22-36/38-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07,GHS09
- hazard_code
- Xn,F,Xi
- hazard_note
- Flammable/Irritant
- safety_code
- 26-36-37/39-16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H302+H332-H315-H317-H411
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 2Flam. Liq. 3Skin Irrit. 2Skin Sens. 1
- Precautionary statements
- P210-P273-P280-P301+P312-P303+P361+P353-P304+P340+P312
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-bromo-3-fluoro-: ACTIVE
Applications
UsesIntermediates of Liquid Crystals
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Related reactions
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