4-Bromocatechol
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Basic information
- CAS
17345-77-6- Standard SMILES
Oc1ccc(Br)cc1O- InChIKey
AQVKHRQMAUJBBP-UHFFFAOYSA-N- Molecular formula
- C6H5BrO2
- Average molar mass
- 189.01 g/mol
- Monoisotopic mass
- 187.94729
Overview
4-Bromocatechol is a member of catechols.
Names & identifiers
- Preferred name
- 4-Bromocatechol
- IUPAC
- 4-bromobenzene-1,2-diol
- English name
- 4-BROMOCATECHOL
- Molecular formula
- C6H5BrO2
- Molecular weight
- 189.01
Names & synonyms
4-BROMOCATECHOL17345-77-64-Bromopyrocatechol3HF58D98SYDTXSID10169617RefChem:98191DTXCID6092108241-370-54-bromobenzene-1,2-diol1,2-Benzenediol, 4-bromo-4-Bromo-1,2-benzenediol4-Bromo-1,2-dihydroxybenzene
Show more names
RMA-436-Bromocatechol4-Bromocatechol>4-bromopyrocatechol
MFCD008697694-bromo catecholP-BROMOPYROCATECHOLUNII-3HF58D98SYSCHEMBL696614-Bromo-1,2-benzenediol #SY007482EN300-60832
Database identifiers
- CAS
17345-77-6- PubChem CID
- 28487
- DTXSID
DTXSID10169617- ChEBI
CHEBI:34388- UNII
- 3HF58D98SY
- EC Number
- 241-370-5
- Nikkaji
- J287.015K
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 97.1
Physicochemical properties
- Melting point
- 87 °C · 87 °C
- Boiling point
- 280.5 · 280.5±20.0 °C(Predicted)
- Density
- 1.844 · 1.844±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- DMSO
- form
- Solid
- pka
- 8.84 · 8.84±0.10(Predicted)
- color
- Brown
- Stability
- Light Sensitive
- InChI
- InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
- InChIKey
- AQVKHRQMAUJBBP-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=C(Br)C=C1O
- FDA UNII
- 3 HF58D98SY · 3HF58D98SY
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
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 3 reports by companies from 3 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
- hs_code
- 29081990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39-24/25
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
UsesA type of human dopamine sulfotransferase, belonging to the catechol family of molecules.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 4-Bromocatechol is a member of catechols.
Related reactions
30 records
Compound notes
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