Basic information
- Standard SMILES
O=Cc1ccc(Br)cc1- InChIKey
ZRYZBQLXDKPBDU-UHFFFAOYSA-N- Molecular formula
- C7H5BrO
- Average molar mass
- 185.02 g/mol
- Monoisotopic mass
- 183.95238
Names & identifiers
- Preferred name
- 4-Bromobenzaldehyde
- IUPAC
- 4-bromobenzaldehyde
- English name
- 4-Bromobenzaldehyde
- Molecular formula
- C7H5BrO
- Molecular weight
- 185.02
Names & synonyms
4-Bromobenzaldehydep-BromobenzaldehydeBenzaldehyde, 4-bromo-Benzaldehyde, p-bromo-4-formylbromobenzene1-bromo-4-formylbenzene4-BrombenzaldehydBENZALDEHYDE,4-BROMOEINECS 214-365-0NSC 216384-FORMYLPHENYL BROMIDEUNII-4L8VM24F65
Show more names
Bromobenzaldehyde4-BBA4-bromo-benzaldehyd4-BROMOBENZYLALDEHYDE4-Bromobenzaldehyde99%BRBA1DK4844-BromobenzaL
DTXSID50615344L8VM24F65NSC-216384-FORMYL-1-BROMOBENZENEpBromobenzaldehydeBenzaldehyde, pbromoBenzaldehyde, 4bromoRefChem:98176
Database identifiers
- CAS
1122-91-4- PubChem CID
- 70741
- DTXSID
DTXSID5061534- ChEMBL
CHEMBL3753357- UNII
- 4L8VM24F65
- EC Number
- 214-365-0
- Nikkaji
- J30.727K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 95
Experimental & physicochemical properties
Physical DescriptionWhite crystalline powder; [Alfa Aesar MSDS]
Kovats Retention Index1207.1；1216.5；1229
Physicochemical properties
- Melting point
- 55 · 55-58 °C(lit.)
- Boiling point
- 66 · 66-68°C 2mm
- Density
- 1.85 g/cm3 · 1.85 g/cm3
- bulk density
- 670 kg/m3 · 670kg/m3
- refractive index
- 1.5727 · 1.5727 (estimate)
- Flash point
- 228 °F · 228 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Chloroform, Ethyl Acetate
- form
- Crystalline Solid
- color
- White
- Water Solubility
- INSOLUBLE
- Sensitive
- Air Sensitive
- BRN
- 507100 · 507100
- InChI
- 1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H
- InChIKey
- ZRYZBQLXDKPBDU-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(Br)cc1
- LogP
- 2.75 at · 2.75 at 25℃
- CAS DataBase Reference
- 1122 · 1122-91-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 L8VM24F65 · 4L8VM24F65
- NIST Chemistry Reference
- 4 · Benzaldehyde, 4-bromo-(1122-91-4)
- EPA Substance Registry System
- 4 · Benzaldehyde, 4-bromo- (1122-91-4)
- UNSPSC Code
- 12352114 · 12352114
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H317-H319-H335
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38-43
- Safety Statements
- 26 · 26-36/37-36/37/39-22
- RIDADR
- 2811 · 2811
- WGK Germany
- 2 · 2
- RTECS
- 4810000 · CU4810000
- Hazard Note
- Irritant/Harmful/Air Sensitive
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29130000 · 29130000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.3% (1 of 78) of reports.
Danger
H302 (73.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (98.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H334 (48.7%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (94.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 78 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 78 reports by companies.；There are 16 notifications provided by 77 of 78 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
Chemical: Benzaldehyde, 4-bromo-
Status: Active Update: 16-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19372
4-Bromobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (73.1%)；Skin Irrit. 2 (98.7%)；Eye Irrit. 2A (98.7%)；Resp. Sens. 1 (48.7%)；STOT SE 3 (94.9%)
Regulatory information
Regulatory Information
Chemical: Benzaldehyde, 4-bromo-
Status: Active Update: 16-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19372
4-Bromobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CU4810000
- ridadr
- 2811
- hs_code
- 29130000
- risk_code
- 22-36/37/38-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant/Harmful/Air Sensitive
- safety_code
- 26-36/37-36/37/39-22
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H317-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzaldehyde, 4-bromo-: ACTIVE
Applications
UsesEmployed in palladium-catalyzed mono- and bis-arylation of 3,4-(ethylenedioxy)thiophenes. Also used in a cross-coupling study with potassium vinyltrifluoroborate.
Uses4-Bromobenzaldehyde is widely utilized as an intermediate for the preparation of agrochemicals, pharmaceuticals and other organic compounds. It is used as a precursor and reacts with sulfamethoxazole to prepare Schiffs base, 4-[(4-Bromo-benzylidene)-amino]-N-(5-methyl-isoxazol-3-yl)-benzene sulfonamide, which can be used for the photo stability of polyvinyl chloride (PVC). It plays an important role in palladium-catalyzed mono- and bis-arylation of 3,4-(ethylenedioxy)thiophenes. It is employed in a cross-coupling study with potassium vinyltrifluoroborate.
Preparation methods
Preparation4-Bromobenzaldehyde is prepared by 2-Iodoxy-5-Methylbenzenesulfonic Acid-Catalyzed Selective Oxidation of 4-Bromobenzyl Alcohol.
Upstream & downstream products
Upstream raw materials
Downstream products
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