CAS 6287-90-7 Methyl 11-bromoundecanoate (HCID 223913)

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Basic information

CAS: 6287-90-7
Standard SMILES: COC(=O)CCCCCCCCCCBr
InChIKey: HFNPVFKUZYCDIB-UHFFFAOYSA-N
Molecular formula: C12H23BrO2
Average molar mass: 279.21 g/mol
Monoisotopic mass: 278.08814

Names & identifiers

Preferred name: Methyl 11-bromoundecanoate
IUPAC: methyl 11-bromoundecanoate
English name: Methyl 11-bromoundecanoate
Molecular formula: C12H23BrO2
Molecular weight: 279.21

Names & synonyms

Methyl 11-bromoundecanoate6287-90-7Undecanoic acid, 11-bromo-, methyl esterDTXSID50279264Undecanoic acid, 11-bromo-methylesterRefChem:157167DTXCID30230419HFNPVFKUZYCDIB-UHFFFAOYSA-N11-bromoundecanoic acid methyl esterBr-C10-methyl esterMFCD00045047NSC12015

Show more names

NSC 12015Methyl11-Bromoundecanoate>methyl 11-bromoundecan-1-oateMethyl 11-bromoundecanoate 95%Methyl 11-bromoundecanoate , Br-C10-methyl ester

NSC-12015Methyl11-Bromoundecanoate11-bromo-Undecanoic acid methyl ester; 11-bromo-Hendecanoic acid methyl ester; 11-Bromoundecanoic acid methyl ester; NSC 12015methyl 11-bromoundecylateorb1307482orb1940662SCHEMBL1115015Methyl 11-bromoundecanoate, 95%

Database identifiers

CAS: 6287-90-7
PubChem CID: 223913
DTXSID: DTXSID50279264
Nikkaji: J109.738E

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 11
Heavy atoms: 15
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 17 ℃ · 17℃
Boiling point: 115 °C0.04 · 115 °C0.04 mm Hg(lit.)
Density: 1.157 g/mL · 1.157 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.465(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Oil
color: Clear Colourless to Light Yellow
InChI: InChI=1S/C12H23BrO2/c1-15-12(14)10-8-6-4-2-3-5-7-9-11-13/h2-11H2,1H3
InChIKey: HFNPVFKUZYCDIB-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCCCCCCCCCBr
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 2915.90.5050
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesMethyl 11-bromoundecanoate can be used as a reactant to synthesize: Methyl 11-(2,5-dibromophenoxy)undecanoate, which is employed as a precursor to prepare acetylenic cyclophanes. Methyl 11-[(1-phenyl-1H-tetrazol-5-yl)thio]undecanoate, a key intermediate applicable in the synthesis of emmyguyacins side chain.Betain derivatives of 11-bromoundecanoic acid, as potential microbial agents.