Methyl 5-bromo-2-methylbenzoate

HCID 316201

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Basic information

CAS: 79669-50-4
Standard SMILES: COC(=O)c1cc(Br)ccc1C
InChIKey: FDCYLMYCHALQJR-UHFFFAOYSA-N
Molecular formula: C9H9BrO2
Average molar mass: 229.07 g/mol
Monoisotopic mass: 227.97859163

Names & identifiers

Preferred name: Methyl 5-bromo-2-methylbenzoate
IUPAC: methyl 5-bromo-2-methylbenzoate
English name: methyl 5-bromo-2-methyl-benzoate
Molecular formula: C9H9BrO2
Molecular weight: 229.07

Names & synonyms

Methyl 5-bromo-2-methylbenzoate79669-50-4DTXSID20311504RefChem:157678DTXCID90262630800-966-0Methyl 5-Bromo-2-methyl-benzoate5-bromo-2-methylbenzoic acid methyl esterMFCD09839555methyl5-bromo-2-methylbenzoate5-BROMO-2-METHYL-BENZOIC ACID METHYL ESTERSCHEMBL155514

Show more names

Methyl 2-Methyl-5-Bromobenzoatemethyl 5-bromo-2-metMethyl 5-bromo-o-toluate5-Bromo-o-toluic Acid Methyl EsterMethyl5-bromo-2-methylbenzoate,98%Methyl 5-Bromo-2-methylbenzoate >Benzoic acid, 5-bromo-2-methyl-, methyl estermethyl 5-bromo-2-methyl-benzoate ISO 9001：2015 REACH

methyl 3-bromo-6-methylbenzoateNSC 243705SY0214785-Bromo-2-methyl benzoic acid methyl esterM2542EN300-140469BENZOIC ACID, 5-BROMO-2-METHYL-, METHYL ESTERNSC243705

Database identifiers

CAS: 79669-50-4
PubChem CID: 316201
DTXSID: DTXSID20311504
EC Number: 800-966-0

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 170

Physicochemical properties

Melting point: 46 to · 46.0 to 50.0 °C
Boiling point: 265 °C · 265°C(lit.)
Density: 1.433 · 1.433±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: Powder
color: Pale yellow
Water Solubility: Soluble in water.
InChI: InChI=1S/C9H9BrO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H,1-2H3
InChIKey: FDCYLMYCHALQJR-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(Br)=CC=C1C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
HazardClass: IRRITANT
HS Code: 2916310090 · 2916310090

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 4 reports by companies from 3 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

hs_code: 2916310090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313