2,6-Dichlorobenzoic acid

HCID 5758CAS 50-30-6

기본 정보

표준 SMILES
O=C(O)c1c(Cl)cccc1Cl
InChIKey
MRUDNSFOFOQZDA-UHFFFAOYSA-N
분자식
C7H4Cl2O2
평균 분자량
191.01 g/mol
단동위원소 질량
189.95883473

개요

2,6-dichlorobenzoic acid appears as needles (from ethanol) or white solid. (NTP, 1992)

이름 및 식별자

우선 이름
2,6-Dichlorobenzoic acid
IUPAC
2,6-dichlorobenzoic acid
영어명
2,6-Dichlorobenzoic acid
분자식
C7H4Cl2O2
분자량
191.01

이름 및 동의어

2,6-DICHLOROBENZOIC ACIDBenzoic acid, 2,6-dichloro-EINECS 200-025-9DTXSID0024979NSC 76599UNII-634RI764QTBRN 0973858CCRIS 8610AI3-33337634RI764QTNSC-76599DTXCID904979
이름 더 보기
2,6-Dichlorobe2,6-dichlorobenzoicRARECHEM AL BO 0023TIMTEC-BB SBB0076942,6-dichlorobenzoate2,6-Dichlorbenzoesure
CHEBI:486234-09-00-01005 (Beilstein Handbook Reference)RefChem:83182BENZOIC ACID,2,6-DICHLORO MFC7 H4 O2 CL2200-025-9InChI=1/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11MRUDNSFOFOQZDA-UHFFFAOYSA-N50-30-6

데이터베이스 식별자

CAS
50-30-6
PubChem CID
5758
DTXSID
DTXSID0024979
ChEMBL
CHEMBL114828
ChEBI
CHEBI:48623
UNII
634RI764QT
EC Number
200-025-9
Nikkaji
J55.461H

물성

구조 계산 물성

XLogP
2.2
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
1
무거운 원자 수
11

실험 및 물리화학적 성질

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Solubility1 to 10 mg/mL at 66 °F (NTP, 1992)
Boiling PointSublimes (NTP, 1992)
Melting Point291 °F (NTP, 1992)
Physical Description2,6-dichlorobenzoic acid appears as needles (from ethanol) or white solid. (NTP, 1992)

물리화학적 성질

녹는점
139 · 139-142 °C (lit.)
끓는 점
273.68 °C · 273.68°C (rough estimate)
밀도
1.441 · 1.4410 (rough estimate)
굴절률
1.459 · 1.4590 (estimate)
저장 조건
Sealed in dry,Room Temperature
용해도
14 g/L · 14g/L

화학적 성질

white to off-white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (98.1%): 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 53 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Benzoic acid, 2,6-dichloro-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

2,6-Dichlorobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard

Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation.
Reactive GroupAcids, Carboxylic
Reactivity Profile · 1건

2,6-DICHLOROBENZOIC ACID is a halogenated 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 ReactionsSlightly soluble in water.

안전 및 보호

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

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 · 1건

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) · 1건

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)

독성 정보

Acute Toxicity LinkChemical: 2,6-DICHLOROBENZOIC ACID

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
DG7000000
HS 번호
29163900
risk_code
36/37/38
hazard_code
Xi

화학 및 산업

용도 및 제조

Use ClassificationMETABOLITES
General Manufacturing InformationBenzoic acid, 2,6-dichloro-: ACTIVE

응용 분야

용도2,6-Dichlorobenzoic Acid is an di-halogenated benzoic acid derivative and is used in the synthesis of Lux-S enzyme inhibitor.

제조 방법 · 1건

2,6-Dichlorobenzoic Acid can be prepared through several synthetic routes. One common method is the chlorination of benzoic acid in the presence of a catalyst such as phosphorus pentachloride or thionyl chloride. The reaction takes place under reflux in anhydrous conditions, resulting in the substitution of two chlorine atoms at positions 2 and 6 of the benzene ring. The resulting product is then isolated and purified through recrystallization from a suitable solvent. Another method involves the chlorination of the methyl ester of 2,6-dichlorobenzoic acid, followed by hydrolysis to yield the desired compound. Alternatively, it can also be synthesized through the oxidation of 2,6-dichlorotoluene using potassium permanganate or other oxidizing agents.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
山东兴润达化工有限公司0534-18615348689 18615348689
추가 설명 · 1건

정의ChEBI: 2,6-dichlorobenzoic acid is a chlorobenzoic acid carrying two chloro groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,6-dichlorobenzoate.

관련 반응

82건

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