Methyl 3-bromo-4-methylbenzoate

HCID 7015747CAS 104901-43-1

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccc(C)c(Br)c1
InChIKey: MASRAGFWFYHMFI-UHFFFAOYSA-N
Molecular formula: C9H9BrO2
Average molar mass: 229.07 g/mol
Monoisotopic mass: 227.97859163

Names & identifiers

Preferred name: Methyl 3-bromo-4-methylbenzoate
IUPAC: methyl 3-bromo-4-methylbenzoate
English name: Methyl 3-bromo-4-methylbenzoate
Molecular formula: C9H9BrO2
Molecular weight: 229.07

Names & synonyms

methyl 3-bromo-4-methylbenzoate104901-43-1DTXSID70426758RefChem:157452DTXCID50377592600-619-13-Bromo-4-methylbenzoic Acid Methyl EsterMethyl 3-Bromo-p-toluateMFCD00144769methyl 3-bromo-4-methyl-benzoateSCHEMBL5025203-bromo-4-methyl-benzoic acid methyl ester

Show more names

Methyl 3-bromo-4-metMETHYL 4-BROMO-M-TOLUATE3-BROMO-4-METHYL METHYL BENZOATEMethyl3-Bromo-4-methylbenzoate>3-BroMo-p-toluic acid Methyl ester4-BROMO-M-TOLUIC ACID METHYL ESTERMethyl 3-bromo-4-methylbenzoate ,98%4-BROMO-3-METHYLBENZOIC ACID METHYL ESTER

methyl-3-bromo-4-methylbenzoate3-Bromo-p-toluic Acid Methyl EsterAKOS015852366DS-14397Z1269194715Methyl3-bromo-4-methylbenzoateBenzoic acid, 3-bromo-4-methyl-, methyl esterMethyl 3-bromo4-methylbenzoate

Database identifiers

CAS: 104901-43-1
PubChem CID: 7015747
DTXSID: DTXSID70426758
EC Number: 600-619-1
Nikkaji: J2.678.050K

Properties

Computed structural properties

XLogP: 2.8
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: 38 · 38-44 °C(lit.)
Boiling point: 130 °C/0.1mmHg · 130°C/0.1mmHg(lit.)
Density: 1.433 · 1.433±0.06 g/cm3(Predicted)
refractive index: 1.557 to · 1.5570 to 1.5610
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: Soluble in dimethyl sulfoxide.
form: clear liquid
color: Colorless to Light orange to Yellow
InChI: InChI=1S/C9H9BrO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChIKey: MASRAGFWFYHMFI-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C)C(Br)=C1
CAS DataBase Reference: 104901 · 104901-43-1(CAS DataBase Reference)
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
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2916399090 · 2916399090

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.