CAS 5006-44-0 6-Methylchromone-2-carboxylic Acid (HCID 688704)

Names & identifiers

Preferred name: 6-Methylchromone-2-carboxylic Acid
IUPAC: 6-methyl-4-oxochromene-2-carboxylic acid
English name: 6-Methylchromone-2-carboxylic acid
Molecular formula: C11H8O4
Molecular weight: 204.18

Names & synonyms

6-Methylchromone-2-carboxylic acid5006-44-06-methyl-4-oxochromene-2-carboxylic acidRefChem:105024622-748-2RKIDLZFIIVDZNX-UHFFFAOYSA-N6-methyl-4-oxo-4H-chromene-2-carboxylic acidMFCD00239435Maybridge3_0033934h-1-benzopyran-2-carboxylic acid, 6-methyl-4-oxo-Oprea1_814757STK891480

Show more names

AKOS GLO-BB-1376-Methylchromone-2-carboxylic acid, 98+%6-Methyl-4H-chromen-2-one-3-carboxylic acid6-methyl-4-oxo-1-benzopyran-2-carboxylic acid methyl esterJRH-00402, 6-Methyl-4-oxo-4H-chromene-2-carboxylic acid, 97%

AKOS0002959306-Methylchromone-2-carboxylic acid, 98%6-METHYL-4-OXO-4H-1-BENZOPYRAN-2-CARBOXYLIC ACIDFT-0635511SCHEMBL379054HMS1440K05STR04891SBB076125

Database identifiers

CAS: 5006-44-0
PubChem CID: 688704
EC Number: 622-748-2
Nikkaji: J3.327.538B

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 331

Physicochemical properties

Melting point: 267 · 267-270 °C (lit.)
Boiling point: 367.2 · 367.2±42.0 °C(Predicted)
Density: 1.421 · 1.421±0.06 g/cm3(Predicted)
pka: 2.4 · 2.40±0.20(Predicted)
form: powder to crystal
color: White to Light yellow to Light orange
InChI: InChI=1S/C11H8O4/c1-6-2-3-9-7(4-6)8(12)5-10(15-9)11(13)14/h2-5H,1H3,(H,13,14)
InChIKey: RKIDLZFIIVDZNX-UHFFFAOYSA-N
SMILES: C1(C(O)=O)OC2=CC=C(C)C=C2C(=O)C=1
CAS DataBase Reference: 5006 · 5006-44-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29329990 · 29329990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29329990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses6-Methylchromone-2-carboxylic acid is a chromone derivative. Chromones are cyclic compounds containing nine carbon atoms with sp2 hybridization. They are commonly referred as 1,4-benzapyranes or γ-benzopyrones. Its energy of combustion was measured by an isoperibolic micro-combustion calorimeter. Standard molar enthalpy of formation derived from the energy of combustion, for 6-methylchromone-2-carboxylic acid was reported to be -(656.2 ± 2.2)kJmol-1.

General Description6-Methylchromone-2-carboxylic acid is a chromone derivative. Chromones are cyclic compounds containing nine carbon atoms with sp2 hybridization. They are commonly referred as 1,4-benzapyranes or γ-benzopyrones. Its energy of combustion was measured by an isoperibolic micro-combustion calorimeter. Standard molar enthalpy of formation derived from the energy of combustion, for 6-methylchromone-2-carboxylic acid was reported to be -(656.2 ± 2.2)kJmol-1.