Basic information
- CAS
4707-49-7- Standard SMILES
Cc1c(O)ccc(C(=O)O)c1O- InChIKey
KZCSDJKWEYGAIX-UHFFFAOYSA-N- Molecular formula
- C8H8O4
- Average molar mass
- 168.15 g/mol
- Monoisotopic mass
- 168.04225873
Names & identifiers
- Preferred name
- 3-Methyl-beta-resorcylic acid
- IUPAC
- 2,4-dihydroxy-3-methylbenzoic acid
- English name
- 2,4-dihydroxy-3-methylbenzoic acid
- Molecular formula
- C8H8O4
- Molecular weight
- 168.15
Names & synonyms
2,4-Dihydroxy-3-methylbenzoic acid4707-49-73-Methyl-beta-resorcylic acidBenzoic acid, 2,4-dihydroxy-3-methyl-BRN 2832097beta-Resorcylic acid, 3-methyl-2,4-DIHYDROXY-M-TOLUATE.beta.-Resorcylic acid, 3-methyl-04538CM3N8DTXSID1063568EC 700-279-53-METHYL-.BETA.-RESORCYLIC ACID
Show more names
3-Methyl-β-resorcylic acid
3-METHYL-2,4-DIHYDROXYBENZOIC ACIDRefChem:504080DTXCID6040531700-279-5UNII-04538CM3N82,4-dihydroxy-3-methyl-benzoic acidSCHEMBL565454SCHEMBL30463104
Database identifiers
- CAS
4707-49-7- PubChem CID
- 78436
- DTXSID
DTXSID1063568- UNII
- 04538CM3N8
- EC Number
- 700-279-5
- Nikkaji
- J8.834J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 180
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 220 · 220-224 °C
- Boiling point
- 425.1 · 425.1±15.0 °C(Predicted)
- Density
- 1.46 · 1.460±0.06 g/cm3(Predicted)
- pka
- 3.4 · 3.40±0.13(Predicted)
- FDA UNII
- 4538 CM3N8 · 04538CM3N8
- EPA Substance Registry System
- 2 · Benzoic acid, 2,4-dihydroxy-3-methyl- (4707-49-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
- TSCA
- TSCA listed
- REACH Registrations
- Active
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 2.5% (1 of 40) of reports.
Warning
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 2,4-dihydroxy-3-methylbenzoic acid (EC: 700-279-5)
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H302
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2,4-dihydroxy-3-methyl-: INACTIVE
Applications
Uses2,4-Dihydroxy-3-methylbenzoic acid is used in the synthesis of Averufin a useful intermediate in Aflatoxin B1 biosynthesis.
Suppliers2 total
上海肯恩化学科技有限公司13701870891; 02152215958 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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