Basic information
- CAS
499-76-3- Standard SMILES
Cc1cc(C(=O)O)ccc1O- InChIKey
LTFHNKUKQYVHDX-UHFFFAOYSA-N- Molecular formula
- C8H8O3
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.04734412
Overview
4-hydroxy-3-methylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methyl group at position 3. It has a role as a human blood serum metabolite. It is a monohydroxybenzoic acid and a member of toluenes.
Names & identifiers
- Preferred name
- 4-Hydroxy-3-methylbenzoic acid
- IUPAC
- 4-hydroxy-3-methylbenzoic acid
- English name
- 4-HYDROXY-3-METHYLBENZOIC ACID
- Molecular formula
- C8H8O3
- Molecular weight
- 152.15
Names & synonyms
4-Hydroxy-3-methylbenzoic acid499-76-34-Hydroxy-m-toluic acid3-methyl-4-hydroxybenzoic acid4,3-Cresotic acidBenzoic acid, 4-hydroxy-3-methyl-BFE7E9FED4DTXSID50198148EINECS 207-890-1CHEBI:85239RefChem:523840DTXCID80120639
Show more names
4,3-CresoticacidAKOS BBS-00004298RARECHEM AL BE 06934-HYDROXY-3-METHYLBE4-Hydroxy-m-toluicacid4-Hydroxy-3-methylbenzoicAcid>Benzoic acid, 4-hydroxy-3-Methyl-4-Hydroxy-3-methylbenzoic acid 97%
207-890-14-Hydroxy-3-methyl-benzoic acidMFCD002701054-Hydroxy-3-MethylbenzoicAcid4-Hydroxy-m-toluate3-Methyl-4-hydroxybenzoate4-Hydroxy-3-methylbenzoateSCHEMBL172420
Database identifiers
- CAS
499-76-3- PubChem CID
- 68138
- DTXSID
DTXSID50198148- ChEBI
CHEBI:85239- UNII
- BFE7E9FED4
- EC Number
- 207-890-1
- Nikkaji
- J182.249G
Properties
Computed structural properties
- XLogP
- 0.9
- 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
Solubility11.6 mg/mL at 100 °C
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 173 · 173-177 °C
- Boiling point
- 112 °C · 112 °C(Press: 1 Torr)
- 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 · 4+-.0.10(Predicted)
- color
- Light yellow to Yellow to Orange
- InChI
- 1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
- InChIKey
- LTFHNKUKQYVHDX-UHFFFAOYSA-N
- SMILES
- Cc1cc(ccc1O)C(O)=O
- CAS DataBase Reference
- 499 · 499-76-3(CAS DataBase Reference)
- FDA UNII
- 7 E9FED4 · BFE7E9FED4
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-37/38-41
- Safety Statements
- 26 · 26-36/39-36
- WGK Germany
- 2 · 2
- HazardClass
- IRRITANT
- HS Code
- 29182900 · 29182900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (87%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- hs_code
- 29182900
- risk_code
- 22-37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36/39-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Applications
Uses4-Hydroxy-3-methylbenzoic acid is a normal organic acid identified in urine specimens from a healthy population.
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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Abblis Chemicals LLC+1-832-373-8299 · [email protected]
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南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
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Additional notes
DefinitionChEBI: A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methyl group at position 3.
Related reactions
35 records
Compound notes
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