3,5-Dibromo-4-Hydroxybenzaldehyde

HCID 18100

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Basic information

CAS: 2973-77-5
Standard SMILES: O=Cc1cc(Br)c(O)c(Br)c1
InChIKey: SXRHGLQCOLNZPT-UHFFFAOYSA-N
Molecular formula: C7H4Br2O2
Average molar mass: 279.91 g/mol
Monoisotopic mass: 277.85780357

Names & identifiers

Preferred name: 3,5-Dibromo-4-Hydroxybenzaldehyde
IUPAC: 3,5-dibromo-4-hydroxybenzaldehyde
English name: 3,5-Dibromo-4-hydroxybenzaldehyde
Molecular formula: C7H4Br2O2
Molecular weight: 279.91

Names & synonyms

3,5-DIBROMO-4-HYDROXYBENZALDEHYDE2973-77-5Benzaldehyde, 3,5-dibromo-4-hydroxy-EINECS 221-017-1NSC 72944DTXSID20183889RefChem:91427DTXCID10106380221-017-1InChI=1/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11SXRHGLQCOLNZPT-UHFFFAOYSA-NMFCD00016980

Show more names

Dibromo-4-hydroxybenzaldehydeAKOS B028935AKOS BC-3031Di-bromo-aldehydeTIMTEC-BB SBB006529Benzaldehyde DibromideDibroMo-4-hydroxybenzaldehDIBROMO-4-HYROXYBENZALDEHYDE5-DibroMo-4-hydroxybenzaldehyde

NSC729443,5-dibromo-4-hydroxy-benzaldehydeBBL023240NSC-72944s10414AC-13720AS-12381D0189

Database identifiers

CAS: 2973-77-5
PubChem CID: 18100
DTXSID: DTXSID20183889
ChEMBL: CHEMBL254956
EC Number: 221-017-1
Nikkaji: J80.603J

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 139

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 181 · 181-185 °C (lit.)
Boiling point: 273.3 · 273.3±35.0 °C(Predicted)
Density: 1.9661 · 1.9661 (rough estimate)
refractive index: 1.497 · 1.4970 (estimate)
storage temp.: Inert atmosphere,Room Temperature
pka: 4.72 · 4.72±0.23(Predicted)
form: Crystalline Powder or Needles
color: Pink to pale brown
Sensitive: Air Sensitive
BRN: 1948512 · 1948512
InChI: 1S/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H
InChIKey: SXRHGLQCOLNZPT-UHFFFAOYSA-N
SMILES: Oc1c(Br)cc(C=O)cc1Br
CAS DataBase Reference: 2973 · 2973-77-5(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 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
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 · 4 items

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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.