4-n-オクチルオキシ安息香酸

4-(Octyloxy)benzoic acid

HCID 17231CAS 2493-84-7

基本情報

標準SMILES
CCCCCCCCOc1ccc(C(=O)O)cc1
InChIKey
IALWCYFULVHLEC-UHFFFAOYSA-N
分子式
C15H22O3
平均分子量
250.33 g/mol
単同位体質量
250.15689456

概要

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

名称と識別子

優先名称
4-(Octyloxy)benzoic acid
IUPAC
4-octoxybenzoic acid
現地名
4-n-オクチルオキシ安息香酸
英語名
4-n-Octyloxybenzoic acid
分子式
C15H22O3
分子量
250.33

名称と別名

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
名称をさらに表示
4-n-オクチルオキシ安息香酸4-オクチルオキシ安息香酸4-(オクチルオキシ)安息香酸p-(オクチルオキシ)安息香酸p-オクチルオキシ安息香酸4-n-オクチルオキシ安息香酸, 99%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

データベース識別子

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

物性

構造計算による物性

XLogP
5
極性表面積
46.5 Ų
水素結合供与体数
1
水素結合受容体数
3
回転可能結合数
9
重原子数
18

実験および物理化学的性質

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)

物理化学的性質

融点
101 · 101-105 °C (lit.)
沸点
353.47 °C · 353.47°C (rough estimate)
比重(密度)
1.0589 · 1.0589 (rough estimate)
屈折率
1.56 · 1.5600 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
almost transparency in hot Methanol

化学的性質

化学的特性White to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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

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%)

安全と保護具

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

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 件

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 件

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)

安全データ

wgk
3
tsca
TSCA listed
hs_code
29189990
safety_code
24/25

化学と産業

用途と製造

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

応用分野

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

一般的な説明P-n-octyloxybenzoic acid is a white powder. (NTP, 1992)

調製方法

製造方法Synthesis 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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関連反応

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