3-Methylcatechol
Basic information
- CAS
488-17-5- Standard SMILES
Cc1cccc(O)c1O- InChIKey
PGSWEKYNAOWQDF-UHFFFAOYSA-N- Molecular formula
- C7H8O2
- Average molar mass
- 124.14 g/mol
- Monoisotopic mass
- 124.05242949
Overview
3-methylcatechol is a methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. It has a role as a bacterial xenobiotic metabolite.
Names & identifiers
- Preferred name
- 3-Methylcatechol
- IUPAC
- 3-methylbenzene-1,2-diol
- English name
- 3-Methylcatechol
- Molecular formula
- C7H8O2
- Molecular weight
- 124.14
Names & synonyms
3-methylcatechol3-methylbenzene-1,2-diol488-17-52,3-dihydroxytoluene1,2-Benzenediol, 3-methyl-2,3-Toluenediol1,2-Dihydroxy-3-methylbenzene3-Methyl-1,2-dihydroxybenzeneCHEBI:184040HUZ4Q9R8CNSC-66523RefChem:25867
Show more names
NSC 66523-d32,3-Toluenediol-d3METHYLCATECHOL, 3-3-Methylcatechol-d33-Methylcatechol>
207-672-63-Methylpyrocatechol3-Methyl-1,2-benzenediolDihydroxytoluenePyrocatechol, 3-methyl-Catechol, 3-methyl-MFCD000164353-METHYL-BENZENE-1,2-DIOL
Database identifiers
- CAS
488-17-5- PubChem CID
- 340
- DTXSID
DTXSID9060071- ChEMBL
CHEMBL1173328- ChEBI
CHEBI:18404- UNII
- 0HUZ4Q9R8C
- EC Number
- 207-672-6
- Nikkaji
- J46.544E
Properties
Computed structural properties
- XLogP
- 1.8
- 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
- 92.9
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 65 · 65-68 °C(lit.)
- Boiling point
- 241 °C · 241 °C(lit.)
- Density
- 1.1006 · 1.1006 (rough estimate)
- refractive index
- 1.5286 · 1.5286 (estimate)
- Flash point
- 140 °C · 140 °C
- storage temp.
- 2 · 2-8°C
- solubility
- Acetonitrile (Slightly), Benzene (Slightly), Chloroform (Slightly)
- form
- Solid
- pka
- 9.91 · 9.91±0.10(Predicted)
- color
- Grey
- Water Solubility
- soluble
- BRN
- 774602 · 774602
- Henry's Law Constant
- 8.1 · 8.1×103 mol/(m3Pa) at 25℃, Wang et al. (2017)
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
H302 (18.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1,2-Benzenediol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (18.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UX1910000
- ridadr
- 2811
- hs_code
- 29072990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,2-Benzenediol, 3-methyl-: ACTIVE
Applications
UsesA novel enzyme inhibitor agent
UsesUsed in organic synthesis. Used for the synthesis of antibacterial agent, antioxidants, As a polymer inhibitor, stabilizer, flavors.
Upstream & downstream products
Downstream products
Additional notes
ChEBI: A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.
Related reactions
29 records
Compound notes
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