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3575-31-3

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3575-31-3 Structure

3575-31-3 Structure

Identification	More
[Name] 4-N-OCTYLBENZOIC ACID
[CAS] 3575-31-3
[Synonyms] 4-N-OCTYLBENZOIC ACID 4-OCTYLBENZOIC ACID P-N-OCTYL BENZOIC ACID P-OCTYLBENZOIC ACID RARECHEM AL BE 0561 TIMTEC-BB SBB008601 4-octyl-benzoicaci p-octyl-benzoicaci 4-OCTYLBENZOIC ACID, LIQUID CRYSTAL 4-n-Octylbenzoicacid,99% 4-N-OCTYLBENZOIC ACID 98+%
[EINECS(EC#)] 222-692-5
[Molecular Formula] C15H22O2
[MDL Number] MFCD00042649
[Molecular Weight] 234.33
[MOL File] 3575-31-3.mol

Chemical Properties	Back Directory
[Appearance] white needles or powder
[Melting point ] 97-98 °C(lit.)
[Boiling point ] 361.43°C (estimate)
[density ] 1.002
[refractive index ] 1.5262 (estimate)
[storage temp. ] Sealed in dry,Room Temperature
[form ] powder to crystal
[pka] 4.36±0.10(Predicted)
[color ] Crystals from EtOH (aq)
[Water Solubility ] Soluble in methanol, hot hexane, hot ethanol and 2-propanol and toluene. Insoluble in water.
[BRN ] 1954607
[InChI] 1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17)
[InChIKey] ZQLDNJKHLQOJGE-UHFFFAOYSA-N
[SMILES] CCCCCCCCc1ccc(cc1)C(O)=O
[CAS DataBase Reference] 3575-31-3(CAS DataBase Reference)
[EPA Substance Registry System] Benzoic acid, 4-octyl- (3575-31-3)

Safety Data	Back Directory
[Symbol(GHS) ] GHS07
[Signal word ] Warning
[Hazard statements ] H315-H319-H227
[Precautionary statements ] P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235
[Hazard Codes ] Xn
[Risk Statements ] R36/37:Irritating to eyes and respiratory system . R22:Harmful if swallowed.
[Safety Statements ] S22:Do not breathe dust . S24/25:Avoid contact with skin and eyes .
[WGK Germany ] 3
[RTECS ] DH5945000
[TSCA ] Yes
[HS Code ] 29163990
[Storage Class] 11 - Combustible Solids
[Toxicity] LD50 ivn-mus: 56 mg/kg CSLNX* NX#10074

Hazard Information	Back Directory
[Chemical Properties] white needles or powder
[Uses] 4-n-Octylbenzoic acid is used as a pharmaceutical intermediate.
[Safety Profile] Poison by intravenous route.When heated to decomposition it emits acrid smoke andirritating fumes.
[Purification Methods] When crystallised from EtOH it has m 139o, but when crystallised from aqueous EtOH it has m 99-100o. It forms liquid crystals. [Beilstein 9 H 571, 9 III 2611.]

Spectrum Detail	Back Directory
[Spectrum Detail] 4-N-OCTYLBENZOIC ACID(3575-31-3)MS 4-N-OCTYLBENZOIC ACID(3575-31-3)¹HNMR 4-N-OCTYLBENZOIC ACID(3575-31-3)¹³CNMR 4-N-OCTYLBENZOIC ACID(3575-31-3)IR1 4-N-OCTYLBENZOIC ACID(3575-31-3)IR2

Well-known Reagent Company Product Information	Back Directory
[Acros Organics] 4-Octylbenzoic acid, 99%(3575-31-3)
[Alfa Aesar] 4-n-Octylbenzoic acid, 99%(3575-31-3)
[Sigma Aldrich] 3575-31-3(sigmaaldrich)
[TCI AMERICA] 4-n-Octylbenzoic Acid,>97.0%(GC)(T)(3575-31-3)

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