Methyl 7-bromoheptanoate

HCID 554086

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Basic information

CAS: 54049-24-0
Standard SMILES: COC(=O)CCCCCCBr
InChIKey: BXRLUWIDTDLHQE-UHFFFAOYSA-N
Molecular formula: C8H15BrO2
Average molar mass: 223.11 g/mol
Monoisotopic mass: 222.02554182

Names & identifiers

Preferred name: Methyl 7-bromoheptanoate
IUPAC: methyl 7-bromoheptanoate
English name: Methyl 7-bromoheptanoate
Molecular formula: C8H15BrO2
Molecular weight: 223.11

Names & synonyms

Methyl 7-bromoheptanoate54049-24-0Heptanoic acid, 7-bromo-, methyl esterDTXSID00339145RefChem:356394DTXCID00290227873-879-9BXRLUWIDTDLHQE-UHFFFAOYSA-NMFCD022586727-Bromoheptanoic acid methyl estermethyl-7-bromoheptanoateMethyl 7-bromoheptanoate #

Show more names

Methyl 7-bromoheptanoate , Methyl 7-bromoheptanoate

SCHEMBL1365242AKOS015900229GS-4223SY030923F11980FT-0647433A870559orb3175499

Database identifiers

CAS: 54049-24-0
PubChem CID: 554086
DTXSID: DTXSID00339145
EC Number: 873-879-9
Nikkaji: J1.824.099H

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 11
Formal charge: 0
Complexity: 104

Physicochemical properties

Boiling point: 112 °C · 112 °C(Press: 5 Torr)
Density: 1.257 · 1.257
storage temp.: Sealed in dry,Room Temperature
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C8H15BrO2/c1-11-8(10)6-4-2-3-5-7-9/h2-7H2,1H3
InChIKey: BXRLUWIDTDLHQE-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCCCCCBr
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
HS Code: 2915907098 · 2915907098

Safety & regulation

GHS classification

GHS ClassificationNot Classified

Hazard information

Hazard Classes and CategoriesNot Classified

Safety data

hs_code: 2915907098
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

Uses7-Bromoheptanoic Acid-d4 Methyl Ester, is an intermediate in the preparation of labeled Tianeptine (T436800), having psychostimulant, anti-ulcer and anti-emetic properties.