Basic information
- CAS
1007-16-5- Standard SMILES
O=C(O)c1ccc(F)c(Br)c1- InChIKey
ONELILMJNOWXSA-UHFFFAOYSA-N- Molecular formula
- C7H4BrFO2
- Average molar mass
- 219.01 g/mol
- Monoisotopic mass
- 217.93786969
Names & identifiers
- Preferred name
- 3-Bromo-4-fluorobenzoic acid
- IUPAC
- 3-bromo-4-fluorobenzoic acid
- English name
- 3-Bromo-4-fluorobenzoic acid
- Molecular formula
- C7H4BrFO2
- Molecular weight
- 219.01
Names & synonyms
3-Bromo-4-fluorobenzoic acid1007-16-5Benzoic acid, 3-bromo-4-fluoro-EINECS 213-751-6DTXSID10143457RefChem:498646DTXCID9065948213-751-63-bromo-4-fluoro-benzoic acid3-Bromo-4-FluorobenzoicacidMFCD00042463AKOS005530693
Show more names
BUTTPARK 20\01-58RARECHEM AL BO 06043-bromo-4-fluorobenzoateBromo-4-fluoro-benzoic acid3-BROMO-4-FIUOROBENZOIC ACID3-Bromo-4-fluorobenzoicacid98%3-Bromo-4-fluorobenzoic Acid >
AC-2774PS-7896Enzalutamide Impurity 36Z3813564904-fluoro-3-bromo benzoic acid4-fluoro-5-bromo benzoic acidAM200601065-bromo-4-fluorobenzoic acid
Database identifiers
- CAS
1007-16-5- PubChem CID
- 70509
- DTXSID
DTXSID10143457- EC Number
- 213-751-6
- Nikkaji
- J217.119H
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Melting point
- 138 · 138-140 °C (lit.)
- Boiling point
- 306.6 · 306.6±27.0 °C(Predicted)
- Density
- 1.789 · 1.789±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.75 · 3.75±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to slightly beige
- InChI
- InChI=1S/C7H4BrFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
- InChIKey
- ONELILMJNOWXSA-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(F)C(Br)=C1
- CAS DataBase Reference
- 1007 · 1007-16-5(CAS DataBase Reference)
- EPA Substance Registry System
- 3 · Benzoic acid, 3-bromo-4-fluoro- (1007-16-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39-36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-bromo-4-fluoro-: ACTIVE
Applications
Uses3-Bromo-4-fluorobenzoic acid may be used in chemical synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
63 records
Compound notes
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