4-Methylcatechol

HCID 9958

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

4-Methylcatechol452-86-84-methylbenzene-1,2-diol3,4-DihydroxytolueneHomocatechol4-Methyl-1,2-benzenediolHomopyrocatecholp-Methylcatechol1,2-Benzenediol, 4-methyl-Toluene-3,4-diol1,2-Dihydroxy-4-methylbenzenep-Methylpyrocatechol
Show more names
4-METHYLPYROCATECHOL4-Methycatechol4-Methylcatehol
4-Methyl-1,2-dihydroxybenzenePyrocatechol, 4-methyl-2-Hydroxy-4-methylphenolDTXSID5020861CHEBI:1725412GLI7JGB3DTXCID30861NSC-17489

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

Experimental & physicochemical properties

LogP · 2 items

1.37

1.37

Boiling Point251
Melting Point · 2 items

65

65 °C

Vapor Pressure0.0028 [mmHg]
Physical Description · 2 items

White or light brown solid; [Alfa Aesar MSDS]

Solid

Ionization Efficiency · 6 items

Positive

-0.28

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

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

Safety & regulation

GHS classification

GHS Classification · 5 items

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 Information4-Methylcatechol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; Harmful by inhalation; Toxic by ingestion and skin absorption; [Alfa Aesar MSDS] See Catechol.
Hazard Classes and CategoriesAcute Tox. 4 (11.9%);Acute Tox. 4 (10.2%);Skin Irrit. 2 (100%);Eye Irrit. 2A (100%);STOT SE 3 (98.3%)

Regulatory information

Regulatory Information4-Methylcatechol: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
rtecs
UX1915000
ridadr
2811
hs_code
29072990
risk_code
36/37/38

Chemistry & industry

Pharmacology

Metabolism/Metabolites4-methyl-hydroquinone is a known human metabolite of 4-Methylphenol.
MeSH Pharmacological Classification · 3 items

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 · 1 item

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.

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]

Additional notes

DefinitionChEBI: A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.

Related reactions

43 records

Compound notes

Loading…