CAS 148547-19-7 Methyl 4-bromo-3-methylbenzoate (HCID 3294148)

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Basic information

CAS: 148547-19-7
Standard SMILES: COC(=O)c1ccc(Br)c(C)c1
InChIKey: GTZTYNPAPQKIIR-UHFFFAOYSA-N
Molecular formula: C9H9BrO2
Average molar mass: 229.07 g/mol
Monoisotopic mass: 227.97859

Names & identifiers

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

Names & synonyms

Methyl 4-bromo-3-methylbenzoate148547-19-7DTXSID30391150RefChem:355624DTXCID80342011629-103-4BENZOIC ACID, 4-BROMO-3-METHYL-, METHYL ESTER4-Bromo-3-methylbenzoic Acid Methyl EsterMethyl 4-Bromo-m-toluateMFCD006730144-Bromo-3-methyl-benzoic acid methyl estermethyl 3-methyl-4-bromobenzoate

Show more names

Methyl 4-bromo-3-metMethyl 4-bromo-3-methylbemethyl 4-bromo-3-methylbenzoatMethyle4-bromo-3-methylbenzoateMethyl4-Bromo-3-methylbenzoate>Methyl 4-Bromo-3-Methoxynicotinate2-Bromo-5-(methoxycarbonyl)toluene

BCP245644-bromo-3-methyl benzoic acid methyl esterMETHYL4-BROMO-3-METHYLBENZOATEMethyl 4-Bromo-3-Methyl-Benzoate4-Bromo-m-toluic Acid Methyl Ester3-methyl-4-bromobenzoic acid methyl esterSCHEMBL205089methyl-4-bromo-3-methylbenzoate

Database identifiers

CAS: 148547-19-7
PubChem CID: 3294148
DTXSID: DTXSID30391150
EC Number: 629-103-4
Nikkaji: J1.109.143A

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: 287.4 · 287.4±20.0 °C(Predicted)
Density: 1.433 · 1.433±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Low Melting Solid or Liquid
color: White to yellow
BRN: 6593534 · 6593534
InChI: InChI=1S/C9H9BrO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
InChIKey: GTZTYNPAPQKIIR-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Br)C(C)=C1
CAS DataBase Reference: 148547 · 148547-19-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Storage Class: 10 - Combustible liquids
target organs: Respiratory system

Chemistry & industry

Applications · 2 items

UsesMethyl 4-bromo-3-methylbenzoate may be used in the preparation of:4-bromo-3-vinylbenzoic acid4-bromo-3-(methylphenyl)methanolmethyl (E)-4-bromo-3-[(phenylmethoxyimino)methyl]benzoateIt may be used as a starting material in the total synthesis of (-)-martinellic acid.

General DescriptionMethyl 4-bromo-3-methylbenzoate, an aromatic ester, undergoes Suzuki coupling with 2-chloroboronic acid to afford the corresponding biaryl.