CAS 207850-04-2 5-Methyl-2-phenyl-1,3-dioxane-5-carboxylic acid (HCID 704798)

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Basic information

CAS: 207850-04-2
Standard SMILES: CC1(C(=O)O)COC(c2ccccc2)OC1
InChIKey: WDSCTZOPHREENN-UHFFFAOYSA-N
Molecular formula: C12H14O4
Average molar mass: 222.24 g/mol
Monoisotopic mass: 222.08920893

Names & identifiers

Preferred name: 5-Methyl-2-phenyl-1,3-dioxane-5-carboxylic acid
IUPAC: 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid
English name: 2-Phenyl-5-methyl-1,3-dioxane-5-carboxylic acid
Molecular formula: C12H14O4
Molecular weight: 222.24

Names & synonyms

5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid207850-04-2DTXSID80351608RefChem:304071DTXCID20302674MFCD029334335-METHYL-2-PHENYL-[1,3]DIOXANE-5-CARBOXYLIC ACID1,3-Dioxane-5-carboxylic acid, 5-methyl-2-phenyl-5-methyl-2-phenyl-1,3-dioxinane-5-carboxylic acidSCHEMBL1847228WDSCTZOPHREENN-UHFFFAOYSA-NALBB-023072

Show more names

2-Phenyl-5-methyl-1,3-dioxane-5-carboxylic acid

SBB071536STK149359AKOS001748141LS-07188ST4064624CS-0217359H338185-methyl-2-phenyl-1,3-dioxane-5-carboxylicacid

Database identifiers

CAS: 207850-04-2
PubChem CID: 704798
DTXSID: DTXSID80351608
EC Number: 986-625-8
Nikkaji: J967.934K

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 250

Physicochemical properties

Melting point: 185 · 185-187 °C
Boiling point: 380.7 · 380.7±42.0 °C(Predicted)
Density: 1.211 · 1.211±0.06 g/cm3(Predicted)
pka: 3.87 · 3.87±0.40(Predicted)

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.