CAS 42113-13-3 Methyl 4-hydroxy-3-methylbenzoate (HCID 11240684)

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Basic information

CAS: 42113-13-3
Standard SMILES: COC(=O)c1ccc(O)c(C)c1
InChIKey: QBMHMOKIFSCFCX-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: Methyl 4-hydroxy-3-methylbenzoate
IUPAC: methyl 4-hydroxy-3-methylbenzoate
English name: Methyl 4-hydroxy-3-methylbenzoate
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

METHYL 4-HYDROXY-3-METHYLBENZOATE42113-13-3DTXSID604597374-Hydroxy-3-methylbenzoic acid, methyl esterRefChem:157622DTXCID70410556895-188-1QBMHMOKIFSCFCX-UHFFFAOYSA-N4-Hydroxy-3-methyl-benzoic acid methyl esterMFCD06203848Methyl 4-hydoxy-3-methylbenzoateMethyl 4-hydroxy-3-methyl-benzoate

Show more names

Methyl 3-methyl-4-hydroxybenzoateMethyl 4-hydroxy-3-Methylbenzoic acid3-methyl-4-hydroxybenzoic acid methyl ester

METHYL4-HYDROXY-3-METHYLBENZOATEbenzoic acid, 4-hydroxy-3-methyl-, methyl ester4-hydroxy-3-methylbenzoic acid methyl esterSCHEMBL172476SCHEMBL2455344ALBB-013959CL8573AKOS005174516

Database identifiers

CAS: 42113-13-3
PubChem CID: 11240684
DTXSID: DTXSID60459737
EC Number: 895-188-1
Nikkaji: J3.750.279K

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 124 · 124-125℃
Boiling point: 282.9 · 282.9±20.0 °C(Predicted)
Density: 1.169 · 1.169±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 8.7 · 8.70±0.18(Predicted)
Appearance: Light brown to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
HS Code: 2918290090 · 2918290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.