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2,5-Dichlorobenzoic acid

HCID 5784
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인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
35915-19-6
표준 SMILES
O=C(O)c1cc(Cl)ccc1Cl
InChIKey
QVTQYSFCFOGITD-UHFFFAOYSA-N
분자식
C7H4Cl2O2
평균 분자량
191.01 g/mol
단동위원소 질량
189.9588348

개요

2,5-dichlorobenzoic acid appears as needles (from water) or white powder. (NTP, 1992)

이름 및 식별자

우선 이름
2,5-Dichlorobenzoic acid
IUPAC
2,5-dichlorobenzoic acid
영어명
2,5-Dichlorobenzoic acid
분자식
C7H4Cl2O2
분자량
191.01

이름 및 동의어

2,5-DICHLOROBENZOIC ACID50-79-3Benzoic acid, 2,5-dichloro-DTXSID5024978KP7CMR0GSDNSC-41889DTXCID504978CHEBI:132298RefChem:82809200-065-7MFCD000024162,5-dichlorobenzoicacid
이름 더 보기
2,5-DBA2,5-DichlorobeRARECHEM AL BO 03552,5-Dichlorobenzoic aIrsogladine Impurity 2Irsogladine Impurity S5-Dichlorobenzoic acid2,5-dichloro-benzoicaci
NSC 41889AI3-334152,4(Or 2,5)-dichlorobenzoic acidDICHLOROBENZOIC ACID, 2,5-WLN: QVR BG EG2,5-dichloro benzoic acidSCHEMBL224469NSC41889

데이터베이스 식별자

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

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

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
LogP2.82
Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Boiling Point574 °F at 760 mmHg (NTP, 1992)
Melting Point304 to 309 °F (NTP, 1992)
Vapor Pressure0.000447 [mmHg]
Physical Description · 2건

2,5-dichlorobenzoic acid appears as needles (from water) or white powder. (NTP, 1992)

Solid; [CAMEO] White to beige powder; [Acros Organics MSDS]

물리화학적 성질

녹는점
151 · 151-154 °C (lit.)
끓는 점
301 °C · 301 °C (lit.)
밀도
1.441 · 1.4410 (rough estimate)
굴절률
1.459 · 1.4590 (estimate)
인화점
300 · 300-302°C
저장 조건
30 °C · Store below +30°C.

안전 및 규제

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

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information2,5-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 include irritation.
Hazards SummaryCauses rigidity (including catalepsy) and muscle contraction or spasticity in intraperitoneal lethal-dose studies of mice (LD50 = 237 mg/kg); [RTECS] An irritant; [Acros Organics MSDS]
Reactive GroupAcids, Carboxylic
Reactivity Profile · 1건

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

General Manufacturing InformationBenzoic acid, 2,5-dichloro-: ACTIVE

응용 분야

용도2,5-Dichlorobenzoic acid was used as calibration standard to investigate the gas-phase OH reaction products of biphenyl, monochlorobiphenyl and dichlorophenyl

일반 설명Needles (from water) or white powder.

제조 방법

2,5-Dichlorobenzoic acid is obtained by reacting p-dichlorobenzene with phosgene to obtain 2,5-dichlorobenzoyl chloride, which is then hydrolyzed.

상·하류 제품 정보

상류 원료

2,5-디클로로벤졸클로라이드Para-포름알데하이드p-Dichlorobenzene2,5-Dichlorobenzonitrile과망간산칼륨1,2,4-트라이클로로벤젠메틸2,5-DICHLOROBENZOATE1,4-Dichloro-2-iodobenzene2',5'-Dichloroacetophenone디클로로톨루엔

관련 반응

80건
반응 기록 만들기
HRID 42043 반응식
HRID 42043반응물로uspto-grants-2013_09
HRID 42044 반응식
HRID 42044반응물로uspto-grants-2013_09
HRID 87564 반응식
HRID 87564반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 92244 반응식
HRID 92244반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 119808 반응식
HRID 119808반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 122231 반응식
HRID 122231반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 139476 반응식
HRID 139476반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 157870 반응식
HRID 157870반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
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더보기
새 노트새 반응견적 요청하기
용해도
0.8 g/L · 0.8g/L
물리적 상태
가루
산도 계수 (pKa)
2.51 · 2.51±0.25(Predicted)
색상
흰색에서 베이지색
수용성
19 · 19ºC에서 <0.1g/100mL
BRN
973353 · 973353
안정성
안정적인.
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
NIST
2 · Benzoic acid, 2,5-dichloro-(50-79-3)
EPA
2 · Benzoic acid, 2,5-dichloro- (50-79-3)

화학적 성질

Needle crystals or white crystalline powder. Soluble in ethanol and ether, soluble in hot water. Some volatilize in the vapor.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (92.9%)

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
DG6825000
HS 번호
29163900
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36-24/25
Hazard Classifications
Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스
11 - Combustible Solids

하류 제품

Irsogladine2,3-Dichlorobenzamide2,4,5-트리클로로벤조산2-(2,5-디클로로-페닐)-벤주사졸-5-일라민

추가 설명

정의ChEBI: 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.