Basic information
- CAS
585-81-9- Standard SMILES
Cc1cc(O)cc(C(=O)O)c1- InChIKey
CFXOUQXGRQXUSE-UHFFFAOYSA-N- Molecular formula
- C8H8O3
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.04734411
Names & identifiers
- Preferred name
- 3-Hydroxy-5-methylbenzoic acid
- IUPAC
- 3-hydroxy-5-methylbenzoic acid
- English name
- 3-HYDROXY-5-METHYL-BENZOIC ACID
- Molecular formula
- C8H8O3
- Molecular weight
- 152.15
Names & synonyms
3-hydroxy-5-methylbenzoic acidRefChem:502473963-928-3585-81-93,5-Cresotic acid3-Hydroxy-5-methyl-benzoic acidBenzoic acid, 3-hydroxy-5-methyl-MFCD098332133-hydroxy-5-methylbenzoicacidCHEMBL21469053-Hydroxy-5-methyl benzoic acid3-methyl-5-oxidanyl-benzoic acid
Show more names
Aids018040Aids-018040-Hydroxy-5-methylbenzoic acid3-hydrox-5-methylbenzoic acid3-HYDROXY-5-METHYL-BENZOIC ACID 97%
NSC-284565-Hydroxy-m-toluic acidNSC28456LRK8Z87NEJSCHEMBL9870443-hydroxy-5-methylbenzoic aicdSCHEMBL6740521SCHEMBL29664974
Database identifiers
- CAS
585-81-9- PubChem CID
- 231756
- DTXSID
DTXSID00207219- ChEMBL
CHEMBL2146905- UNII
- LRK8Z87NEJ
- EC Number
- 963-928-3
- Nikkaji
- J95.431D
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
Physicochemical properties
- Melting point
- 210 °C · 210°C
- Boiling point
- 234.6 °C · 234.6°C (rough estimate)
- Density
- 1.2143 · 1.2143 (rough estimate)
- refractive index
- 1.4945 · 1.4945 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 4.15 · 4.15±0.10(Predicted)
- Appearance
- Light yellow to brown Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
- HS Code
- 2916399090 · 2916399090
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Applications
Uses3,5-Cresotic Acid is a reactant used in the preparation of trisubstituted benzenes as thrombin inhibitors for the treatment of coagulation disorders.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers74 total
Related reactions
1 records
Compound notes
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