4-(Octyloxy)benzoic acid

HCID 17231CAS 2493-84-7

Grundinformationen

Standard-SMILES
CCCCCCCCOc1ccc(C(=O)O)cc1
InChIKey
IALWCYFULVHLEC-UHFFFAOYSA-N
Summenformel
C15H22O3
Durchschnittliche Molmasse
250,33 g/mol
Monoisotopische Masse
250,15689456

Überblick

P-n-octyloxybenzoic acid is a white powder. (NTP, 1992)

Namen und Bezeichner

Bevorzugter Name
4-(Octyloxy)benzoic acid
IUPAC
4-octoxybenzoic acid
Englischer Name
4-n-Octyloxybenzoic acid
Summenformel
C15H22O3
Molmasse
250.33

Namen und Synonyme

2493-84-74-(Octyloxy)benzoic acid4-Octyloxybenzoic acid4-n-Octyloxybenzoic acidBenzoic acid, 4-(octyloxy)-p-(Octyloxy)benzoic acidp-Octoxybenzoic acidP-N-OCTYLOXYBENZOIC ACIDp-(n-Octyloxy)benzoic acidBenzoic acid, p-(octyloxy)-CCRIS 4690DTXSID1025807
Weitere Namen anzeigen
OOBATIMTEC-BB SBB008044RARECHEM AL BO 0490octyloxybenzoicacid4-octoxybenzoic acidLABOTEST-BB LT001144324-(octyloxy)-benzoicacip-n-octyloxybenzoicacid
04GD4OJ7FUoctyloxybenzoic acidNSC 142138NSC-142138DTXCID905807OCTYLOXYBENZOIC ACID, 4-P-(N-OCTOXY)BENZOIC ACIDRefChem:516529

Datenbank-Bezeichner

CAS
2493-84-7
PubChem CID
17231
DTXSID
DTXSID1025807
ChEMBL
CHEMBL1328156
ChEBI
CHEBI:170073
UNII
04GD4OJ7FU
EC Number
607-462-8
Nikkaji
J26.912C

Eigenschaften

Berechnete Struktureigenschaften

XLogP
5
Polarare Oberfläche (TPSA)
46,5 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
9
Schwere Atome
18

Experimentelle und physikochemische Eigenschaften

Chemical ClassesLiquid Crystal (LCM) Monomers
SpringerMaterials PropertiesChemical diffusion
Solubilityless than 1 mg/mL at 68 °F (NTP, 1992)
Melting Point226 °F (Turbid) (NTP, 1992)
Physical DescriptionP-n-octyloxybenzoic acid is a white powder. (NTP, 1992)

Physikochemische Eigenschaften

Schmelzpunkt
101 · 101-105 °C (lit.)
Siedepunkt
353.47 °C · 353.47°C (rough estimate)
Dichte
1.0589 · 1.0589 (rough estimate)
Brechungsindex
1.56 · 1.5600 (estimate)
storage temp.
Sealed in dry,Room Temperature
Löslichkeit
almost transparency in hot Methanol

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

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

Gefahrenhinweise

Fire HazardsFlash point data for this chemical are not available, however it is probably combustible. (NTP, 1992)
Reactive GroupAcids, Carboxylic
Reactivity Profile · 1 Eintrag

P-N-OCTYLOXYBENZOIC ACID is a carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry. Even "insoluble" carboxylic acids may absorb enough water from the air and dissolve sufficiently in it to corrode or dissolve iron, steel, and aluminum parts and containers. Carboxylic acids, like other acids, react with cyanide salts to generate gaseous hydrogen cyanide. The reaction is slower for dry, solid carboxylic acids. Insoluble carboxylic acids react with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Flammable and/or toxic gases and heat are generated by the reaction of carboxylic acids with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Carboxylic acids, especially in aqueous solution, also react with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Their reaction with carbonates and bicarbonates generates a harmless gas (carbon dioxide) but still heat. Like other organic compounds, carboxylic acids can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. Like other acids, carboxylic acids may initiate polymerization reactions; like other acids, they often catalyze (increase the rate of) chemical reactions.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheit und Schutzausrüstung

Fire FightingFires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 Eintrag

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
hs_code
29189990
safety_code
24/25

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 4-(octyloxy)-: INACTIVE

Anwendungen

VerwendenIntermediate for the synthesis of liquid crystals including chiral ferroelectric benzoates. Used in the preparation of medicinal compounds.

Darstellung

synthetischeSynthesis of 4-(Octyloxy)benzoic acid: 1-bromooctane was synthesised using n-octanol as raw material and 1-bromooctane was reacted with methyl p-hydroxybenzoate and then hydrolysed to obtain 4-(Octyloxy)benzoic acid.

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