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2,4-디클로로 안식향산

2,4-Dichlorobenzoic Acid

HCID 5787
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
50-84-0
표준 SMILES
O=C(O)c1ccc(Cl)cc1Cl
InChIKey
ATCRIUVQKHMXSH-UHFFFAOYSA-N
분자식
C7H4Cl2O2
평균 분자량
191.01 g/mol
단동위원소 질량
189.95883473

개요

2,4-dichlorobenzoic acid is a white to slightly yellowish powder. (NTP, 1992)

이름 및 식별자

우선 이름
2,4-Dichlorobenzoic Acid
IUPAC
2,4-dichlorobenzoic acid
현지명
2,4-디클로로 안식향산
영어명
2,4-Dichlorobenzoic acid
분자식
C7H4Cl2O2
분자량
191.01

이름 및 동의어

2,4-DICHLOROBENZOIC ACID50-84-0Benzoic acid, 2,4-dichloro-DTXSID0024977NSC-5780SR0320D45DTXCID104977CHEBI:307482,4-DCBARefChem:82379200-067-8Furosemide EP impurity E
이름 더 보기
2,4-디클로로안식향산2,4-Dichlorobenzoic2,4-Dichlolrobenzoic Acid2,4-Dichlorobenzoicacid,98%'LGC' (1305)2.4-Dichlorobeorbenzoic acidAKOS BBS-00003747Dichlorbenzoic aci
MFCD000024142,4 dichlorobenzoic acidBRN 1868192CCRIS 94722,4-Dichlorobenzoesyre2,4-Dichlorbenzoic acid2,4-DichlorobenzoicacidAKOS000119754

데이터베이스 식별자

CAS
50-84-0
PubChem CID
5787
DTXSID
DTXSID0024977
ChEMBL
CHEMBL1492029
ChEBI
CHEBI:30748
UNII
0SR0320D45
EC Number
200-067-8
Nikkaji
J55.459F

물성

구조 계산 물성

XLogP
2.8
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
1
무거운 원자 수
11
형식 전하
0
복잡도
161

실험 및 물리화학적 성질

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
LogP2.76
Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Boiling PointSublimes (NTP, 1992)
Melting Point315 to 320 °F (NTP, 1992)
Physical Description2,4-dichlorobenzoic acid is a white to slightly yellowish powder. (NTP, 1992)

물리화학적 성질

녹는점
157 · 157-160 °C (lit.)
끓는 점
200 °C · 200 °C
밀도
1.441 · 1.4410 (rough estimate)
굴절률
1.459 · 1.4590 (estimate)
인화점
80 ° · 80°
저장 조건
Sealed in dry,Room Temperature

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H302 (96.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 117 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzoic acid, 2,4-dichloro-

2,4-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

2,4-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.

화학 및 산업

용도 및 제조

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing InformationBenzoic acid, 2,4-dichloro-: ACTIVE

응용 분야

용도2,4-Dichlorobenzoic Acid is a di-halogenated benzoic acid derivative and an intermediate in the synthesis of spirodiclofen (S682990), a tetronic acid acaricide fungicide used in controlling red mites.

일반 설명White to slightly yellowish powder.

상·하류 제품 정보

상류 원료

2,4-디클로로톨루엔2,3,4,5,6-펜타클로로톨루엔톨루엔-2,4-다이아민포스겐염화구리(Ⅰ)포름산 칼륨과망간산칼륨2,4-디클로로벤조일 클로라이드3,4-디클로로벤조산2,4-디클로로벤즈알데히드

하류 제품

관련 반응

91건
반응 기록 만들기
HRID 46225 반응식
HRID 46225반응물로uspto-grants-2013_09
HRID 93348 반응식
HRID 93348반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 189832 반응식
HRID 189832반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 196022 반응식
HRID 196022반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 209647 반응식
HRID 209647반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 210693 반응식
HRID 210693반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 213417 반응식
HRID 213417반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 217283 반응식
HRID 217283반응물로uspto-grants-2012_06
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더보기
새 노트새 반응견적 요청하기
용해도
1 g/10mL, · 에탄올: 용해성1g/10mL, 투명, 무색
산도 계수 (pKa)
2.68 · 2.68±0.25(Predicted)
물리적 상태
가루
색상
흰색에서 거의 흰색
수소이온지수(pH)
2.8 · 2.8 (0.36g/l, H2O, 15℃)
수용성
0.36 g/L · 0.36g/L(15℃)
BRN
1868192 · 1868192
안정성
안정적인. 강한 산화제와 호환되지 않습니다.
InChI
1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChIKey
ATCRIUVQKHMXSH-UHFFFAOYSA-N
SMILES
OC(=O)c1ccc(Cl)cc1Cl
NIST
2 · 2,4-Dichlorobenzoic acid(50-84-0)
EPA
2 · Benzoic acid, 2,4-dichloro- (50-84-0)

화학적 성질

white powder

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (96.6%)

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)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
DG6650000
HS 번호
29163900
risk_code
22-36/37/38
hazard_code
Xn,Xi
safety_code
26-36-37/39-22
기존화학 물질
KE-10071
위험 참고 사항
Irritant
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스
11 - Combustible Solids
Lobenzarit에틸2,4-디클로로메탄푸로세미드2,4-Dichlorobenzonitrile2,4-디클로로-5-설파모일벤조익 산7-Chloro-10-(4-hydroxyanilino)-2-methoxy benzo(b)-1,5-naphthy ridine2,4-디클로로-3,5-디니트로벤조익산6-클로로-1H-인다졸-3-아민4-클로로-2-(4-메톡시-페닐아미노)-벤조산2,4-디클로로벤조일 클로라이드2,4-디클로로벤질클로라이드2,4-Dichlorophenylacetonitrile2,4-Dichlorobiphenyl2,4,5-트리클로로벤조산5-broMo-2,4-디클로로벤조산ethyl N-(2,4-dichlorobenzoyl)glycinate

추가 설명

정의ChEBI: A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 4 are substituted by chloro groups.