CAS 560131-64-8 Methyl 3-bromo-5-tert-butylbenzoate (HCID 21075153)

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Basic information

CAS: 560131-64-8
Standard SMILES: COC(=O)c1cc(Br)cc(C(C)(C)C)c1
InChIKey: XKPPDPWHRHLELX-UHFFFAOYSA-N
Molecular formula: C12H15BrO2
Average molar mass: 271.15 g/mol
Monoisotopic mass: 270.02554182

Names & identifiers

Preferred name: Methyl 3-bromo-5-tert-butylbenzoate
IUPAC: methyl 3-bromo-5-tert-butylbenzoate
English name: Methyl-3-tert-butyl-5-bromo-benzoate
Molecular formula: C12H15BrO2
Molecular weight: 271.15

Names & synonyms

560131-64-8methyl 3-bromo-5-tert-butylbenzoateMethyl 3-bromo-5-(tert-butyl)benzoateMethyl-3-tert-butyl-5-bromo-benzoateMFCD03840763Benzoic acid, 3-bromo-5-(1,1-dimethylethyl)-, methyl ester3-BROMO-5-TERT-BUTYL-METHYL BENZOATE3-BROMO-5-TERT-BUTYLBENZOIC ACID METHYL ESTERSCHEMBL3737467DTXSID00610562XKPPDPWHRHLELX-UHFFFAOYSA-N3-BROMO-5-(1,1-DIMETHYLETHYL)BENZOIC ACID METHYL ESTER

Show more names

3-BROMO-5-TERT-BUTYLBENZOIC ACID METHYL ESTER3-BROMO-5-TERT-BUTYL-METHYL BENZOATE

methyl-3-bromo-5-tert-butylbenzoateMethyl 5-tert-butyl-3-bromobenzoatemethyl 3-bromo-5-tert-butyl-benzoateAKOS015852131AB16633AS-93713SY066054DB-072080

Database identifiers

CAS: 560131-64-8
PubChem CID: 21075153
DTXSID: DTXSID00610562
EC Number: 184-280-0

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 232

Physicochemical properties

storage temp.: 2 · 2-8°C
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
HazardClass: IRRITANT

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.