CAS 2445-83-2 7-Methylcoumarin (HCID 17131)

Overview

7-Methylcoumarin is a member of coumarins.

Names & identifiers

Preferred name: 7-Methylcoumarin
IUPAC: 7-methylchromen-2-one
English name: 7-METHYLCOUMARIN
Molecular formula: C10H8O2
Molecular weight: 160.17

Names & synonyms

7-Methylcoumarin2445-83-27-methylchromen-2-one2H-1-Benzopyran-2-one, 7-methyl-COUMARIN, 7-METHYL-7-Methyl-2H-1-benzopyran-2-oneYCN83T03QUNSC-19511DTXSID0062424RefChem:106374DTXCID4037083219-499-3

Show more names

7-methyl-coumariMETHYLCOUMARIN,7-7-Methylcoumarin>7-METHYLCOUMARIN, 98+%METHYLCOUMARIN, 7-(RG)

7-Methyl-2H-chromen-2-one7-Methylcumarin7-Methyl coumarinMFCD000068807-Methyl-chromen-2-oneNSC195117-Methyl-CoumarinEINECS 219-499-3

Database identifiers

CAS: 2445-83-2
PubChem CID: 17131
DTXSID: DTXSID0062424
ChEMBL: CHEMBL346541
ChEBI: CHEBI:166605
UNII: YCN83T03QU
EC Number: 219-499-3
Nikkaji: J118.426A

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 220

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

FragrancesFragrance substance (7-Methylcoumarin) -> IFRA amendment 40

Physicochemical properties

Melting point: 128 · 128-130 °C (lit.)
Boiling point: 171 · 171-172 °C/11 mmHg (lit.)
Density: 1.0924 · 1.0924 (rough estimate)
refractive index: 1.53 · 1.5300 (estimate)
storage temp.: -20 °C · Store at -20°C
form: Solid
color: White to off-white
Odor: 100 % · at 100.00 %. sweet coumarin tonka coconut powdery
Odor Type: tonka
InChI: 1S/C10H8O2/c1-7-2-3-8-4-5-10(11)12-9(8)6-7/h2-6H,1H3
InChIKey: DLHXRDUXNVEIEY-UHFFFAOYSA-N
SMILES: Cc1ccc2C=CC(=O)Oc2c1
LogP: 2.274 · 2.274 (est)
CAS DataBase Reference: 2445 · 2445-83-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1-3
FDA UNII: 83 T03QU · YCN83T03QU
EPA Substance Registry System: 2 H-1-Benzopyran-2-one, · 2H-1-Benzopyran-2-one, 7-methyl- (2445-83-2)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Risk Statements: 23 · 23/24/25
Safety Statements: 1 · 1-13-45
WGK Germany: 2 · 2
RTECS: 7792100 · GN7792100
TSCA: TSCA listed
HS Code: 2932209088 · 2932209088
Storage Class: 11 · 11 - Combustible Solids
Toxicity: 50 · mouse,LD50,subcutaneous,258mg/kg (258mg/kg),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD,Yakugaku Zasshi. Journal of Pharmacy. Vol. 76, Pg. 186, 1956.

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H315 (33.3%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: 2H-1-Benzopyran-2-one, 7-methyl-

2H-1-Benzopyran-2-one, 7-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Coumarins: Human health tier II assessment

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 2
tsca: TSCA listed
rtecs: GN7792100
hs_code: 2932209088
Toxicity: mouse,LD50,subcutaneous,258mg/kg (258mg/kg),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD,Yakugaku Zasshi. Journal of Pharmacy. Vol. 76, Pg. 186, 1956.
risk_code: 23/24/25
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 1-13-45
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

IFRA Fragrance Standards · 6 items

7-Methylcoumarin

2H-1-Benzopyran-2-one, 7-methyl-; 7-Methyl-2-H-1-benzopyran-2-one

IFRA_STD_161.pdf

40

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Prohibition: This material should not be used as a fragrance ingredient

General Manufacturing Information2H-1-Benzopyran-2-one, 7-methyl-: INACTIVE

Applications · 4 items

Uses7-Methylcoumarin (cas# 2445-83-2) is a compound useful in organic synthesis.

Uses7-Methylcoumarin was used as internal standard during the simultaneous determination of furocoumarin compounds in rat plasma by HPLC.

Uses7-Methylcoumarin may be used as an analytical standard for the determination of the analyte in cosmetics, tobacco products, and plant extracts by liquid chromatography (LC) based techniques.

General DescriptionAntimitotic potential of 7-methylcoumarin has been investigated in Allium sativum promeristem1.