Basic information
- CAS
26998-80-1- Standard SMILES
Cc1ccc(O)c(C)c1C- InChIKey
XRUGBBIQLIVCSI-UHFFFAOYSA-N- Molecular formula
- C9H12O
- Average molar mass
- 136.19 g/mol
- Monoisotopic mass
- 136.088815
Names & identifiers
- Preferred name
- 2,3,4-Trimethylphenol
- IUPAC
- 2,3,4-trimethylphenol
- English name
- 2,3,4-trimethylphenol
- Molecular formula
- C9H12O
- Molecular weight
- 136.19
Names & synonyms
2,3,4-Trimethylphenol526-85-2Phenol, 2,3,4-trimethyl-9295A0BC1NDTXSID80865331RefChem:1059219DTXCID40813752208-399-5TrimethylphenolPhenol, trimethyl-26998-80-1UNII-9295A0BC1N
Show more names
4-Hydroxy-1,2,3-trimethylbenzene
EINECS 208-399-5EINECS 248-158-1SCHEMBL187040SCHEMBL2070382,3,4-HEMIMELLITENOLSCHEMBL9854610SCHEMBL28143716SCHEMBL30388902
Database identifiers
- CAS
26998-80-1、526-85-2- PubChem CID
- 68237
- DTXSID
DTXSID80865331- UNII
- 9295A0BC1N
- EC Number
- 208-399-5、248-158-1
- Nikkaji
- J116.742A
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 111
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phenols
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 81 °C · 81°C
- Boiling point
- 237 °C · 237°C
- Density
- 0.9809 · 0.9809 (estimate)
- refractive index
- 1.5114 · 1.5114 (estimate)
- pka
- 1 · pK1:10.59 (25°C)
- Henry's Law Constant
- 1.3 · 1.3×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
- FDA UNII
- 9295 A0BC1N · 9295A0BC1N
- EPA Substance Registry System
- 2 · Phenol, 2,3,4-trimethyl- (526-85-2)
- TSCA
- TSCA listed
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
This chemical does not meet GHS hazard criteria for 88.9% (104 of 117) of all reports.
Danger
H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 117 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Phenol, trimethyl-
Phenol, 2,3,4-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (11.1%)
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
Household ProductsInformation on 1 consumer products that contain Trimethylphenol in the following categories is provided:
General Manufacturing Information
Phenol, 2,3,4-trimethyl-: INACTIVE
Phenol, trimethyl-: ACTIVE
Applications
Uses2,3,4-Trimethylphenol can be used in synthetic preparation for catalytic hydroconversion of extraction residue from Shengli lignite over Fe-S/ZSM-5.
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
1 records
Compound notes
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