基本情報
- 標準SMILES
O=C(O)c1cc(Cl)ccc1Cl- InChIKey
QVTQYSFCFOGITD-UHFFFAOYSA-N- 分子式
- C7H4Cl2O2
- 平均分子量
- 191.01 g/mol
- 単同位体質量
- 189.95883473
概要
2,5-dichlorobenzoic acid appears as needles (from water) or white powder. (NTP, 1992)
名称と識別子
- 優先名称
- 2,5-Dichlorobenzoic acid
- IUPAC
- 2,5-dichlorobenzoic acid
- 現地名
- 2,5-ジクロロ安息香酸
- 英語名
- 2,5-Dichlorobenzoic acid
- 分子式
- C7H4Cl2O2
- 分子量
- 191.01
名称と別名
名称をさらに表示
データベース識別子
- CAS
35915-19-6、50-79-3- PubChem CID
- 5784
- DTXSID
DTXSID5024978- ChEMBL
CHEMBL326312- ChEBI
CHEBI:132298- UNII
- KP7CMR0GSD
- EC Number
- 200-065-7、252-788-2
- Nikkaji
- J55.460J
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 161
実験および物理化学的性質
Physical Description
2,5-dichlorobenzoic acid appears as needles (from water) or white powder. (NTP, 1992)
Solid; [CAMEO] White to beige powder; [Acros Organics MSDS]
物理化学的性質
- 融点
- 151 · 151-154 °C (lit.)
- 沸点
- 301 °C · 301 °C (lit.)
- 比重(密度)
- 1.441 · 1.4410 (rough estimate)
- 屈折率
- 1.459 · 1.4590 (estimate)
- 闪点
- 300 · 300-302°C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 0.8 g/リットル · 0.8g/リットル
- 外見
- 粉
- 酸解離定数(Pka)
- 2.51 · 2.51±0.25(Predicted)
- 色
- 白からベージュ
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 19 ºC
- BRN
- 973353 · 973353
- 安定性
- 安定。
- InChI
- 1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
- InChIKey
- QVTQYSFCFOGITD-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(Cl)ccc1Cl
- CAS データベース
- 50 · 50-79-3(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzoic acid, 2,5-dichloro-(50-79-3)
- EPAの化学物質情報
- 2 · Benzoic acid, 2,5-dichloro- (50-79-3)
化学的性質
化学的特性Needle crystals or white crystalline powder. Soluble in ethanol and ether, soluble in hot water. Some volatilize in the vapor.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 5.4% (3 of 56) of reports.
Warning
H315 (92.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Reactivity Profile
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.
安全と保護具
First Aid
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
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)
RECOMMENDED RESPIRATOR: Where the neat test chemical is stored, weighed and diluted, wear an 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
- rtecs
- DG6825000
- hs_code
- 29163900
- risk_code
- 36/37/38
- 化審法
- (3)-1410, (3)-1424
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
使用2,5-Dichlorobenzoic acid was used as calibration standard to investigate the gas-phase OH reaction products of biphenyl, monochlorobiphenyl and dichlorophenyl
一般的な説明Needles (from water) or white powder.
調製方法
製造方法2,5-Dichlorobenzoic acid is obtained by reacting p-dichlorobenzene with phosgene to obtain 2,5-dichlorobenzoyl chloride, which is then hydrolyzed.
純化方法Crystallise the acid from water. [Beilstein 9 IV 1005.] Aromatic acid impurities (to <0.05%) can be removed via the (±)--methylbenzylamine salt as described for 2,4-dichlorobenzoic acid [Ley & Yates Organic Process Research & Development 12 120 2008.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: 2,5-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 5 are substituted by chloro groups. It is a chlorobenzoic acid and a dichlorobenzene.
関連反応
関連ノート
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