Basic information
- CAS
4068-76-2- Standard SMILES
COC(=O)c1cc(Br)ccc1O- InChIKey
FJYDBKPPGRZSOZ-UHFFFAOYSA-N- Molecular formula
- C8H7BrO3
- Average molar mass
- 231.04 g/mol
- Monoisotopic mass
- 229.95785618
Names & identifiers
- Preferred name
- Methyl 5-bromosalicylate
- IUPAC
- methyl 5-bromo-2-hydroxybenzoate
- English name
- Methyl 5-bromosalicylate
- Molecular formula
- C8H7BrO3
- Molecular weight
- 231.04
Names & synonyms
Methyl 5-bromosalicylateBenzoic acid, 5-bromo-2-hydroxy-, methyl esterAI3-04028EINECS 223-776-4DTXSID80193666NSC 30264RefChem:816989DTXCID20116157223-776-4methyl 5-bromo-2-hydroxybenzoate4068-76-25-BROMOSALICYLIC ACID METHYL ESTER
Show more names
AKOS BBB/379AURORA KA-2528ASISCHEM D13384BUTTPARK 41\07-02TIMTEC-BB SBB002397RARECHEM AL BF 0040LABOTEST-BB LT00033612Methyl-5-BroMo SalysilateMethyl 5-bromosalicylate ,95%
MFCD00016460Methyl 5-bromo-2-hydroxybenzenecarboxylateMETHYL5-BROMOSALICYLATEmethyl-5-bromosalicylatemethyl 5-bromo-2-hydroxyl-benzoateCL8514NSC-30264methyl 2-Hydroxy-5-Bromobenzoate
Database identifiers
- CAS
4068-76-2- PubChem CID
- 77683
- DTXSID
DTXSID80193666- UNII
- BP8RS9J6QF
- EC Number
- 223-776-4
- Nikkaji
- J217.874E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 61 · 61-65 °C (lit.)
- Boiling point
- 266.6 · 266.6±20.0 °C(Predicted)
- Density
- 1.627 · 1.627±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 9.19 · 9.19±0.18(Predicted)
- form
- Solid
- color
- White to pale brown
- InChI
- InChI=1S/C8H7BrO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
- InChIKey
- FJYDBKPPGRZSOZ-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC(Br)=CC=C1O
- CAS DataBase Reference
- 4068 · 4068-76-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2918290090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesMethyl 5-bromosalicylate was used as starting reagent in the synthesis of immobilization precursor of photoswitchable piperidine base.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
49 records
Compound notes
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