Basic information
- CAS
452-86-8- Standard SMILES
Cc1ccc(O)c(O)c1- InChIKey
ZBCATMYQYDCTIZ-UHFFFAOYSA-N- Molecular formula
- C7H8O2
- Average molar mass
- 124.14 g/mol
- Monoisotopic mass
- 124.05242949
Names & identifiers
- Preferred name
- 4-Methylcatechol
- IUPAC
- 4-methylbenzene-1,2-diol
- English name
- 4-Methylcatechol
- Molecular formula
- C7H8O2
- Molecular weight
- 124.14
Names & synonyms
Show more names
Database identifiers
- CAS
452-86-8- PubChem CID
- 9958
- DTXSID
DTXSID5020861- ChEMBL
CHEMBL158766- ChEBI
CHEBI:17254- UNII
- 12GLI7JGB3
- EC Number
- 207-214-5
- Nikkaji
- J5.755J
Properties
Computed structural properties
- XLogP
- 1.4
- 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
Experimental & physicochemical properties
LogP
1.37
1.37
Melting Point
65
65 °C
Physical Description
White or light brown solid; [Alfa Aesar MSDS]
Solid
Ionization Efficiency
Positive
-0.28
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Kovats Retention Index
1246.1
1295.1;1293.6;1293;1293.4;1294
2727
Collision Cross Section
121 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
121.5 Ų [M-H]-
Physicochemical properties
- Melting point
- 67 · 67-69 °C (lit.)
- Boiling point
- 251 °C · 251 °C (lit.)
- Density
- 1.129 g/mL · 1.129 g/mL at 25 °C (lit.)
- refractive index
- 1.5425 · 1.5425 (estimate)
- Flash point
- 140 °C · 140 °C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 9.91 · 9.91±0.10(Predicted)
- form
- Powder or Chunks
- color
- White to brown
- Specific Gravity
- 1.129 · 1.129
- Water Solubility
- soluble
- BRN
- 636512 · 636512
- InChI
- 1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
- InChIKey
- ZBCATMYQYDCTIZ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(O)c(O)c1
- LogP
- 1.34 · 1.340 (est)
- CAS DataBase Reference
- 452 · 452-86-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 12 GLI7JGB3 · 12GLI7JGB3
- NIST Chemistry Reference
- 1 · 1,2-Benzenediol, 4-methyl-(452-86-8)
- EPA Substance Registry System
- 1 · 1,2-Benzenediol, 4-methyl- (452-86-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
- Hazard statements
- 301 · H301-H311-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P301+P310a-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- RTECS
- 1915000 · UX1915000
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29072990 · 29072990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (11.9%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (10.2%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (98.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 59 reports by companies from 9 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
Regulatory information
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- UX1915000
- ridadr
- 2811
- hs_code
- 29072990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H301-H311-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P301+P310a-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.
Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.
Applications
Uses4-Methylcatechol is used to synthesize antimicrobial, antioxidant. It also acts as effective inhibitor. It can be used to produce 4-bromo-5-methyl-pyrocatechol. It Increases Brain-Derived Neurotrophic Factor Content and mRNA Expression in Cultured Brain Cells and in Rat Brain In Vivo.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Additional notes
DefinitionChEBI: A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.
Related reactions
Compound notes
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