CAS 22532-62-3 4-Bromo-2-hydroxybenzaldehyde (HCID 4066019)

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Basic information

CAS: 22532-62-3
Standard SMILES: O=Cc1ccc(Br)cc1O
InChIKey: HXTWKHXDFATMSP-UHFFFAOYSA-N
Molecular formula: C7H5BrO2
Average molar mass: 201.02 g/mol
Monoisotopic mass: 199.94729

Names & identifiers

Preferred name: 4-Bromo-2-hydroxybenzaldehyde
IUPAC: 4-bromo-2-hydroxybenzaldehyde
English name: 4-Bromo-2-hydroxybenzaldehyde
Molecular formula: C7H5BrO2
Molecular weight: 201.02

Names & synonyms

4-Bromo-2-hydroxybenzaldehyde22532-62-3DTXSID40398953RefChem:98082DTXCID70349812636-586-54-Bromosalicylaldehyde4-Bromo-2-hydroxy-benzaldehyde2-hydroxy-4-bromobenzaldehydeMFCD06252606SCHEMBL10065864-Bromo-2-hydroxybenzaldehyde, 97%

Show more names

4-BroMo-2-hydroxybenzaldheydeD14044-Bromo-2-hydroxybenzaL4-Bromosalicylaldehyde >Hydroxy-4-bromobenzaldehyde4-Bromo-2-hydroxybenaldehyde3-bromo-3-hydroxybenzaldehyde

CS-W001114HY-W001114AB23661AC-5051BG-0702SY010339B3637W-201939

Database identifiers

CAS: 22532-62-3
PubChem CID: 4066019
DTXSID: DTXSID40398953
EC Number: 636-586-5
Nikkaji: J1.379.160K

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 127

Physicochemical properties

Melting point: 50 · 50-54 °C
Boiling point: 48 · 48-52 °C(Press: 0.04 Torr)
Density: 1.737 · 1.737±0.06 g/cm3(Predicted)
Flash point: 110 °C · 110 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Soluble in methanol.
form: powder to crystal
pka: 7.21 · 7.21±0.10(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C7H5BrO2/c8-6-2-1-5(4-9)7(10)3-6/h1-4,10H
InChIKey: HXTWKHXDFATMSP-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(Br)C=C1O
CAS DataBase Reference: 22532 · 22532-62-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (95.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H400 (93.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesAcute Tox. 4 (95.5%)；Eye Irrit. 2A (95.5%)；Aquatic Acute 1 (93.2%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 3077 9/PG 3
hs_code: 2913000090
risk_code: 22-50
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi,N,Xn
hazard_note: Irritant
safety_code: 60
hazard_class: 9
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications

Uses4-Bromosalicylaldehyde is a substituted salicylaldehyde used in the synthesis of BIIB042, a γ-secretase modulator.

Uses4-Bromo-2-hydroxybenzaldehyde is an important raw material and intermediate used in organic synthesis, Pharmaceuticals, agrochemicals and dyestuffs.