3-Bromobenzaldehyde
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Basic information
- CAS
3132-99-8- Standard SMILES
O=Cc1cccc(Br)c1- InChIKey
SUISZCALMBHJQX-UHFFFAOYSA-N- Molecular formula
- C7H5BrO
- Average molar mass
- 185.02 g/mol
- Monoisotopic mass
- 183.95237688
Names & identifiers
- Preferred name
- 3-Bromobenzaldehyde
- IUPAC
- 3-bromobenzaldehyde
- English name
- 3-Bromobenzaldehyde
- Molecular formula
- C7H5BrO
- Molecular weight
- 185.02
Names & synonyms
3-Bromobenzaldehyde3132-99-8m-BromobenzaldehydeBenzaldehyde, 3-bromo-Benzaldehyde, m-bromo-DTXSID4027521W0ARD2ZJ82DTXCID707521RefChem:499296221-526-9MFCD000033453-Bromo-benzaldehyde
Show more names
META BROMO BENZALDEHYDEm-bromo-benzaldehydAKOS B0040423-BromobenzaLAKOS BBS-000031443-romobenzaldehyde3-Brombenzaldehyde3-BroMobenzeldehyde
NSC 668283-formylbromobenzene3-bromo benzaldehydeNSC-66828NSC66828SB40508CAS-3132-99-8EINECS 221-526-9
Database identifiers
- CAS
3132-99-8- PubChem CID
- 76583
- DTXSID
DTXSID4027521- ChEMBL
CHEMBL1568619- UNII
- W0ARD2ZJ82
- EC Number
- 221-526-9
- Nikkaji
- J30.726B
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- 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
- 103
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzaldehydes
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physical DescriptionClear dark brown liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 18 · 18-21 °C(lit.)
- Boiling point
- 233 · 233-236 °C(lit.)
- Density
- 1.587 g/mL · 1.587 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.593(lit.)
- Flash point
- 96 °C · 96 °C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform, Methanol
- form
- Liquid After Melting
- Specific Gravity
- 1.587 · 1.587
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 54 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzaldehyde, 3-bromo-
Status: Active Update: 11-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33084
3-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; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- F
- 10
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CU4820000
- ridadr
- 2810
- hs_code
- 29130000
- Toxicity
- rabbit,LD50,skin,> 5gm/kg (5000mg/kg),SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE",National Technical Information Service. Vol. OTS0534390,
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzaldehyde, 3-bromo-: ACTIVE
Applications
UsesA substituted benzaldehyde used in the synthesis of more complex pharmaceutical compounds. It is also employed as an active pharmaceutical ingredient.
Uses3-Bromobenzaldehyde, is a substituted benzaldehyde, shown to have antibacterial activity against Mycobacterium tuberculosis. It is also a versatile building block, used in the synthesis of more complex pharmaceutical compounds.
Upstream & downstream products
Downstream products
Related reactions
572 records
Compound notes
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