CAS 78277-30-2 Benzyl 11-bromoundecanoate (HCID 289450)

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Basic information

CAS: 78277-30-2
Standard SMILES: O=C(CCCCCCCCCCBr)OCc1ccccc1
InChIKey: RPDCWDNMLCPTNG-UHFFFAOYSA-N
Molecular formula: C18H27BrO2
Average molar mass: 355.3 g/mol
Monoisotopic mass: 354.11944

Names & identifiers

Preferred name: Benzyl 11-bromoundecanoate
IUPAC: benzyl 11-bromoundecanoate
English name: Benzyl 11-bromoundecanoate
Molecular formula: C18H27BrO2
Molecular weight: 355.31

Names & synonyms

benzyl 11-bromoundecanoate78277-30-2DTXSID90302484RefChem:328395DTXCID80253618667-112-5Bromo-C10-OBnUndecanoic acid,11-bromo-, phenylmethyl esterNSC151231C18H27BrO2orb1690266SCHEMBL5386843

Show more names

Undecanoic acid, 11-bromo-, phenylmethyl ester

RPDCWDNMLCPTNG-UHFFFAOYSA-N11-bromoundecanoic acid benzyl ester11-Bromoundecanoic acid-benzyl esterMFCD00017890AKOS024430893NSC-151231HY-132859CS-0226160

Database identifiers

CAS: 78277-30-2
PubChem CID: 289450
DTXSID: DTXSID90302484
EC Number: 667-112-5

Properties

Computed structural properties

XLogP: 6.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 13
Heavy atoms: 21
Formal charge: 0
Complexity: 250

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H413
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.