1,2,3-Benzenetriol, 5-methyl-
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Basic information
- CAS
609-25-6- Standard SMILES
Cc1cc(O)c(O)c(O)c1- InChIKey
NYUABOGYMWADSF-UHFFFAOYSA-N- Molecular formula
- C7H8O3
- Average molar mass
- 140.14 g/mol
- Monoisotopic mass
- 140.04734412
Names & identifiers
- Preferred name
- 1,2,3-Benzenetriol, 5-methyl-
- IUPAC
- 5-methylbenzene-1,2,3-triol
- English name
- 5-Methylpyrogallol
- Molecular formula
- C7H8O3
- Molecular weight
- 140.14
Names & synonyms
609-25-63,4,5-Trihydroxytoluene1,2,3-Benzenetriol, 5-methyl-5-Methyl-1,2,3-benzenetriolDTXSID60209734RefChem:71383DTXCID10132225NYUABOGYMWADSF-UHFFFAOYSA-N5-Methylpyrogallol5-methylbenzene-1,2,3-triolMFCD00017501CHEMBL374735
Show more names
Methylpyrogallol5-Methylpyrogallol >3,4,5-TRIHYDROXYTOLUENE
3,4,5-Trihydroxy-toluolSCHEMBL37235SCHEMBL67584SCHEMBL966455-Methyl-1,2,3-benzenetriol #BDBM50205372AKOS024330553FT67788
Database identifiers
- CAS
609-25-6- PubChem CID
- 587790
- DTXSID
DTXSID60209734- ChEMBL
CHEMBL374735- EC Number
- 678-408-9
- Nikkaji
- J94.918C
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- Melting point
- 125 °C · 125 °C
- Boiling point
- 216.62 °C · 216.62°C (rough estimate)
- Density
- 1.2127 · 1.2127 (rough estimate)
- refractive index
- 1.4638 · 1.4638 (estimate)
- pka
- 9.4 · 9.40±0.15(Predicted)
- form
- powder to crystal
- color
- White to Brown to Dark purple
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- HS Code
- 2907.29 · 2907.29.9000
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
H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (97.4%)
Safety data
- hs_code
- 2907.29.9000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
Uses5-Methylpyrogallol has been used in studies such as glyoxalase 1-inhibition activity, and the mechanism of the xanthine oxidase (XO) inhibitory activity of pyrogallol as it is a compound closely related in structure to pyrogallol.
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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