5-Bromo-2-hydroxy-3-methoxybenzaldehyde (HCID 262238)

Names & identifiers

Preferred name: 5-Bromo-2-hydroxy-3-methoxybenzaldehyde
IUPAC: 5-bromo-2-hydroxy-3-methoxybenzaldehyde
English name: 5-Bromo-2-hydroxy-3-methoxybenzaldehyde
Molecular formula: C8H7BrO3
Molecular weight: 231.04

Names & synonyms

5-Bromo-2-hydroxy-3-methoxybenzaldehyde5034-74-2DTXSID10294271RefChem:102129DTXCID60245410628-660-05-Bromo-3-methoxysalicylaldehydeMFCD00016593Benzaldehyde, 5-bromo-2-hydroxy-3-methoxy-5-Bromo-2-hydroxy-3-methoxy-benzaldehydeBBL023438CS-W010368

Show more names

BUTTPARK 153\33-745-BROMO-O-VANILLINVanillin Impurity 17OTAVA-BB BB70188020053-Methoxy-5-bromosalicylaldehyde5-Bromo-2-hydroxy-3-methoxybenzaldehyde,98%

5-Bromo-2-hydroxy-3-methoxybenzaldehyde, 97%5-bromo-2-hydroxy-3-methoxybenzenecarbaldehydeAE-848/305390415-Bromo-2-VanillinNSC95683NCIOpen2_006032SCHEMBL294053CHEMBL3660317

Database identifiers

CAS: 5034-74-2
PubChem CID: 262238
DTXSID: DTXSID10294271
ChEMBL: CHEMBL3660317
EC Number: 628-660-0
Nikkaji: J265.535G

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 162

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 125 · 125-127 °C (lit.)
Boiling point: 277.2 · 277.2±35.0 °C(Predicted)
Density: 1.6494 · 1.6494 (rough estimate)
refractive index: 1.473 · 1.4730 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 7.62 · 7.62±0.23(Predicted)
Appearance: White to off-white Solid
Sensitive: Air Sensitive
BRN: 2328601 · 2328601
InChI: 1S/C8H7BrO3/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-4,11H,1H3
InChIKey: MMFKBTPDEVLIOR-UHFFFAOYSA-N
SMILES: COc1cc(Br)cc(C=O)c1O
CAS DataBase Reference: 5034 · 5034-74-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
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
WGK Germany: 3 · 3
HS Code: 29130000 · 29130000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.

Warning

H315 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzaldehyde, 5-bromo-2-hydroxy-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29130000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
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

Applications · 1 item

Uses5-Bromo-2-hydroxy-3-methoxybenzaldehyde may be employed for the following syntheses:ailanthoidol, via Stille coupling6-bromo-8-methoxy-3-(methoxycarbonyl)-2H-chromen-2-onebenzimidazole-based ligand, 2-(1H-benzoimidazol-2-yl)-4-bromo-6-methoxy-phenol (HL)chromogenic reagent, 5-bromo-2-hydroxy-3-methoxybenzaldehyde-p-hydroxy benzoic hydrazone(E)-N′-(5-bromo-2-hydroxy-3-methoxybenzylidene)-2-hydroxybenzohydrazide monohydrate