Basic information
- CAS
578-39-2- Standard SMILES
Cc1cc(O)ccc1C(=O)O- InChIKey
BBMFSGOFUHEVNP-UHFFFAOYSA-N- Molecular formula
- C8H8O3
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.04734412
Overview
4-hydroxy-2-methylbenzoic acid is a hydroxybenzoic acid.
Names & identifiers
- Preferred name
- 4-Hydroxy-o-toluic acid
- IUPAC
- 4-hydroxy-2-methylbenzoic acid
- English name
- 4-Hydroxy-2-methylbenzoic acid
- Molecular formula
- C8H8O3
- Molecular weight
- 152.15
Names & synonyms
4-hydroxy-2-methylbenzoic acid578-39-24-Hydroxy-o-toluic acid4,2-Cresotic acidBenzoic acid, 4-hydroxy-2-methyl-2-methyl-4-hydroxybenzoic acidU4NMG5AH8REINECS 209-422-1NSC 85496NSC-85496DTXSID10206490RefChem:99266
Show more names
4-HYDROXY-2-METHYLBE4-Hydroxy-2-methylbenzoicAcid>Benzoic acid, 4-hydroxy-2-Methyl-4-HYDROXY-2-METHYLBENZOIC ACID 984-Hydroxy-2-Methylbenzoic acid 98%4-Hydroxy-o-toluic acid, 4-Carboxy-m-cresol4-Hydroxy-2-Methyl benzoic acid/4-hydroxy-o-toluic acid
4-hydroxy-2-methylbenzoateDTXCID10128981209-422-1MFCD021822614-hydroxy-2-methyl-benzoic acid4-hydroxy-2-methylbenzoicacidNSC85496Mesalazine Impurity 40
Database identifiers
- CAS
578-39-2- PubChem CID
- 68475
- DTXSID
DTXSID10206490- ChEMBL
CHEMBL4250257- ChEBI
CHEBI:167791- UNII
- U4NMG5AH8R
- EC Number
- 209-422-1
- Nikkaji
- J95.430F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 155
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 177 · 177-181 °C
- Boiling point
- 339.1 · 339.1±30.0 °C(Predicted)
- Density
- 1.304 · 1.304±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 4.46 · 4.46±0.25(Predicted)
- color
- White to Light yellow to Light orange
- InChI
- InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
- InChIKey
- BBMFSGOFUHEVNP-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(O)C=C1C
- CAS DataBase Reference
- 578 · 578-39-2
- FDA UNII
- 4 NMG5AH8R · U4NMG5AH8R
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-41
- Safety Statements
- 26 · 26-39
- WGK Germany
- 2 · 2
- HS Code
- 29182900 · 29182900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P354+P338, P317, P319, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 55 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- hs_code
- 29182900
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
Additional notes
DefinitionChEBI: 4-hydroxy-2-methylbenzoic acid is a hydroxybenzoic acid.
Related reactions
40 records
Compound notes
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