5-(3-bromophenyl)pentanoic Acid

HCID 11680443CAS 857480-35-4

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Basic information

Standard SMILES: O=C(O)CCCCc1cccc(Br)c1
InChIKey: NKXZWOVJAKICNE-UHFFFAOYSA-N
Molecular formula: C11H13BrO2
Average molar mass: 257.12 g/mol
Monoisotopic mass: 256.00989

Names & identifiers

Preferred name: 5-(3-bromophenyl)pentanoic Acid
IUPAC: 5-(3-bromophenyl)pentanoic acid
English name: 5-(3-bromophenyl)pentanoic acid
Molecular formula: C11H13BrO2
Molecular weight: 257.12

Names & synonyms

5-(3-bromophenyl)pentanoic Acid857480-35-4DTXSID90470516RefChem:299654DTXCID20421334878-736-4MFCD184592325-(3-Bromophenyl)pentanoicacidSCHEMBL2067295SCHEMBL29676744NKXZWOVJAKICNE-UHFFFAOYSA-N5-(3-Bromo-phenyl)-pentanoic acid

Show more names

Benzenepentanoic acid, 3-bromo-

AKOS0052642495-(3-Bromophenyl)pentanoic acid, 95%AS-30416DA-02192CS-0130112F229646

Database identifiers

CAS: 857480-35-4
PubChem CID: 11680443
DTXSID: DTXSID90470516
EC Number: 878-736-4

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 182

Physicochemical properties

Boiling point: 86 °C · 86 °C(Press: 27 Torr)
Density: 1.408 · 1.408±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.74 · 4.74±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 2 of 2 reports by companies.；There are 0 notifications provided by 0 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.