Basic information
- CAS
1761-61-1- Standard SMILES
O=Cc1cc(Br)ccc1O- InChIKey
MKKSTJKBKNCMRV-UHFFFAOYSA-N- Molecular formula
- C7H5BrO2
- Average molar mass
- 201.02 g/mol
- Monoisotopic mass
- 199.9472915
Overview
structure in first source
Names & identifiers
- Preferred name
- 5-Bromosalicylaldehyde
- IUPAC
- 5-bromo-2-hydroxybenzaldehyde
- English name
- 5-Bromosalicylaldehyde
- Molecular formula
- C7H5BrO2
- Molecular weight
- 201.02
Names & synonyms
5-Bromosalicylaldehyde5-Bromo-2-hydroxybenzaldehyde1761-61-1Benzaldehyde, 5-bromo-2-hydroxy-2-Hydroxy-5-bromobenzaldehydeSalicylaldehyde, 5-bromo-0Z65A0A8CENSC-7310NSC-9258DTXSID8022165RefChem:102212DTXCID202165
Show more names
5-Bromosalicylaldehyde,98%5-Bromo-2-hydroxybenzaldehyde ,99%NSC 9258NSC 7310AKOS BBS-000031685-bromo-salicylal5-BromosalicylaldehyOTAVA-BB BB7018801955
217-167-25-Bromo-salicyclaldehydeMFCD000033305-Bromo-2-hydroxy-benzaldehyde4-bromo-2-formylphenol17691-61-1AI3-313105-Bromo salicylaldehyde
Database identifiers
- CAS
1761-61-1- PubChem CID
- 72863
- DTXSID
DTXSID8022165- ChEMBL
CHEMBL207194- UNII
- 0Z65A0A8CE
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Physicochemical properties
- Melting point
- 102 · 102-106 °C (lit.)
- Boiling point
- 247.3 · 247.3±20.0 °C(Predicted)
- Density
- 1.737 · 1.737±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 0.1 g/l · 0.1g/l (experimental)
- form
- Powder
- pka
- 7.6 · 7.60±0.18(Predicted)
- color
- Slightly yellow to yellow-beige
- Water Solubility
- insoluble
- Sensitive
- Air Sensitive
- BRN
- 774710 · 774710
- InChI
- 1S/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
- InChIKey
- MKKSTJKBKNCMRV-UHFFFAOYSA-N
- SMILES
- Oc1ccc(Br)cc1C=O
- CAS DataBase Reference
- 1761 · 1761-61-1(CAS DataBase Reference)
- FDA UNII
- 0 Z65A0A8CE · 0Z65A0A8CE
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 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information5-Bromo-2-hydroxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29130000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzaldehyde, 5-bromo-2-hydroxy-: ACTIVE
Applications
Uses5-Bromosalicylaldehyde was used for chemical derivatization during amine quantiifcation in poly (ethylene terephthalate) (PET) film and PET scaffold.
General Description5-Bromosalicylaldehyde reacts with 1,2-bis(4-chloro-2-aminophenoxy)ethane to yield Schiff base ligand 1,2-bis(2-(5-bromo-2-hydroxybenzilidenamino)-4-chlorophenoxy)ethane. It is the starting reagent for the synthesis of diarylamino-substituted N-methyl tetrahydrosalen ligand.
Upstream & downstream products
Downstream products
Related reactions
212 records
Compound notes
Loading…