Menadiol

HCID 10209

Substructure search Find similar structures

Basic information

CAS: 481-85-6
Standard SMILES: Cc1cc(O)c2ccccc2c1O
InChIKey: ZJTLZYDQJHKRMQ-UHFFFAOYSA-N
Molecular formula: C11H10O2
Average molar mass: 174.2 g/mol
Monoisotopic mass: 174.06807956

Overview

Menadiol is a naphthalene-1,4-diol having a methyl substituent at the 2-position. It is a member of naphthalenediols, a member of methylnaphthalenes and a naphthohydroquinone. It is functionally related to a naphthalene-1,4-diol.

Names & identifiers

Preferred name: Menadiol
IUPAC: 2-methylnaphthalene-1,4-diol
English name: VITAMIN K4
Molecular formula: C11H10O2
Molecular weight: 174.2

Names & synonyms

Menadiol2-Methylnaphthalene-1,4-diol481-85-62-Methyl-1,4-naphthohydroquinone2-Methyl-1,4-naphthalenediolVitamin K3H2Dihydrovitamin K3Reduced menadioneMethylnaphthohydroquinoneReduced vitamin K32-Methylhydronaphthoquinone2-Methyl-1,4-naphthoquinol

Show more names

vitamink3h2reducedvitamink3reducedmenadionedihydrovitamink3VITAMIN K4 DIACETATEVITAMIN K4 USP/EP/BPMenadio (Vitamin-K4)Vitamin K2 Impurity 14

DTXSID5023247VQ093653DOCHEBI:6746DTXCID703247RefChem:5993207-573-8MFCD00655068Menadiol [BAN]

Database identifiers

CAS: 481-85-6
PubChem CID: 10209
DTXSID: DTXSID5023247
ChEMBL: CHEMBL1405447
ChEBI: CHEBI:6746
UNII: VQ093653DO
EC Number: 207-573-8
Nikkaji: J30.357G

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 181

Experimental & physicochemical properties

SpringerMaterials PropertiesAngular frequency

Physicochemical properties

Melting point: 181 ℃ · 181℃
Boiling point: 265.17 °C · 265.17°C (rough estimate)
Density: 1.0844 · 1.0844 (rough estimate)
refractive index: 1.525 · 1.5250 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 10.62 · 10.62±0.50(Predicted)
color: White to Light Purple
FDA UNII: 93653 DO · VQ093653DO

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.