tert-Butyl 3-bromobenzoate

HCID 334079

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Basic information

CAS: 69038-74-0
Standard SMILES: CC(C)(C)OC(=O)c1cccc(Br)c1
InChIKey: NPVLZVSAZXTBSR-UHFFFAOYSA-N
Molecular formula: C11H13BrO2
Average molar mass: 257.12 g/mol
Monoisotopic mass: 256.00989176

Names & identifiers

Preferred name: tert-Butyl 3-bromobenzoate
IUPAC: tert-butyl 3-bromobenzoate
English name: tert-Butyl-3-bromobenzoate
Molecular formula: C11H13BrO2
Molecular weight: 257.12

Names & synonyms

tert-butyl 3-bromobenzoate69038-74-0DTXSID30318988RefChem:893286DTXCID10270111614-908-5TERT-BUTYL-3-BROMOBENZOATEt-Butyl 3-bromobenzoateMFCD06657802SCHEMBL1855104TERT-BUTYL3-BROMOBENZOATEAB3325

Show more names

3-bromo-2-tert-butylbenzoatetert-Butyl 3-bromobenzoate 95+%Tert-Butyl 3-Bromobenzoate,Canonical3-Bromobenzoic Acid-tert-Butyl Ester

3-bromo-benzoic acid tert-butyl esterNSC 338413AB25681TS-00823Benzoic acid, 3-bromo-, 1,1-dimethylethyl esterNSC338413t-butyl-3-bromobenzoate1-(4-Ethylphenyl)-2-methyl-

Database identifiers

CAS: 69038-74-0
PubChem CID: 334079
DTXSID: DTXSID30318988
EC Number: 614-908-5
Nikkaji: J397.262C

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 208

Physicochemical properties

storage temp.: Sealed in dry,Room Temperature
form: liquid
color: Colourless
InChI: InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,1-3H3
InChIKey: NPVLZVSAZXTBSR-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C1=CC=CC(Br)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.