Basic information
- Standard SMILES
Cc1ccc(O)c(C(=O)O)c1- InChIKey
DLGBEGBHXSAQOC-UHFFFAOYSA-N- Molecular formula
- C8H8O3
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.04734412
Names & identifiers
- Preferred name
- 5-Methylsalicylic acid
- IUPAC
- 2-hydroxy-5-methylbenzoic acid
- English name
- 5-Methylsalicylic acid
- Molecular formula
- C8H8O3
- Molecular weight
- 152.15
Names & synonyms
5-Methylsalicylic acid89-56-52-HYDROXY-5-METHYLBENZOIC ACIDp-Cresotic acidp-Cresotinic acidp-Homosalicylic acid2,5-Cresotic acid5-Methyl-2-hydroxybenzoic acidalpha-Cresotinic acid6-Hydroxy-3-methylbenzoic acid5-methyl salicylic acid6GAI2MTV5V
Show more names
NSC 38518O-CRESOTIC ACIDp-cresotinicacid2,5-cresoticacidAKOS BBS-00004399O-CRESOTINIC ACID
NSC-38518DTXSID202374725mS acidRefChem:537342DTXCID20159963201-918-66-Hydroxy-m-toluic acidBenzoic acid, 2-hydroxy-5-methyl-
Database identifiers
- CAS
89-56-5- PubChem CID
- 6973
- DTXSID
DTXSID20237472- ChEMBL
CHEMBL1161012- UNII
- 6GAI2MTV5V
- EC Number
- 201-918-6
- Nikkaji
- J4.305B
Properties
Computed structural properties
- XLogP
- 2.8
- 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
- 150 · 150-154 °C (lit.)
- 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.
- Sealed in dry,Room Temperature
- form
- Powder
- pka
- 1 · pK1:4.08 (25°C)
- color
- White to beige
- Water Solubility
- 21.9 g/L · 21.9g/L(100 ºC)
- Merck
- 14 · 14,2582
- BRN
- 1909076 · 1909076
- InChI
- 1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
- InChIKey
- DLGBEGBHXSAQOC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(O)c(c1)C(O)=O
- CAS DataBase Reference
- 89 · 89-56-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 GAI2MTV5V · 6GAI2MTV5V
- NIST Chemistry Reference
- 5 · 5-Methylsalicylic acid(89-56-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-37/38-41-36/37/38
- Safety Statements
- 26 · 26-36/39-22-36
- WGK Germany
- 3 · 3
- RTECS
- 3920200 · GP3920200
- HS Code
- 29182110 · 29182110
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (98%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- GP3920200
- hs_code
- 29182110
- risk_code
- 22-37/38-41-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36/39-22-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Methylsalicylic acid was used in generation of o-sulfate conjugates in situ and their analysis by ultra-performance liquid chromatography-time-of-flight mass spectrometry.
UsesToxicity is similar to salicylic acid. 5-Methylsalicylic acid is used in manufacturing of dyes.
General Description5-Methylsalicylic acid exhibits a significant cross-reactivity during fluorescent polarization immunoassay for salicylates in serum.
Preparation methods
Preparation5-Methylsalicylic acid can be prepared by hydroxylation of 3-methylbenzoic acid.
Upstream & downstream products
Downstream products
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国药集团化学试剂有限公司86-21-63210123 · [email protected]
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