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2,5-Dichlorbenzoesaeure

2,5-Dichlorobenzoic acid

HCID 5784
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Grundinformationen

CAS
35915-19-6
Standard-SMILES
O=C(O)c1cc(Cl)ccc1Cl
InChIKey
QVTQYSFCFOGITD-UHFFFAOYSA-N
Summenformel
C7H4Cl2O2
Durchschnittliche Molmasse
191,01 g/mol
Monoisotopische Masse
189,9588348

Überblick

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

Namen und Bezeichner

Bevorzugter Name
2,5-Dichlorobenzoic acid
IUPAC
2,5-dichlorobenzoic acid
Lokaler Name
2,5-Dichlorbenzoesaeure
Englischer Name
2,5-Dichlorobenzoic acid
Summenformel
C7H4Cl2O2
Molmasse
191.01

Namen und Synonyme

2,5-DICHLOROBENZOIC ACID50-79-3Benzoic acid, 2,5-dichloro-DTXSID5024978KP7CMR0GSDNSC-41889DTXCID504978CHEBI:132298RefChem:82809200-065-7MFCD000024162,5-dichlorobenzoicacid
Weitere Namen anzeigen
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

Datenbank-Bezeichner

CAS
35915-19-6、50-79-3
PubChem CID
5784
DTXSID
DTXSID5024978
ChEMBL
CHEMBL326312
ChEBI
CHEBI:132298

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,8
Polarare Oberfläche (TPSA)
37,3 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
1
Schwere Atome
11
Formalladung
0
Komplexität
161

Experimentelle und physikochemische Eigenschaften

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 · 2 Einträge

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

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

Physikochemische Eigenschaften

Schmelzpunkt
151 · 151-154 °C (lit.)
Siedepunkt
301 °C · 301 °C (lit.)
Dichte

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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 · 1 Eintrag

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.

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen

Verwenden2,5-Dichlorobenzoic acid was used as calibration standard to investigate the gas-phase OH reaction products of biphenyl, monochlorobiphenyl and dichlorophenyl

Darstellung

synthetische2,5-Dichlorobenzoic acid is obtained by reacting p-dichlorobenzene with phosgene to obtain 2,5-dichlorobenzoyl chloride, which is then hydrolyzed.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

2,5-DichlorbenzoylchloridParaformaldehydep-Dichlorobenzene2,5-DichlorbenzonitrilKaliumpermanganat1,2,4-TrichlorbenzolMethyl-2,5-dichlorbenzoat1,4-Dichlor-2-iodobenzol2',5'-Dichloracetophenon2,5-Dichlortoluol

Nachgelagerte Produkte

Irsogladine

Zugehörige Reaktionen

80
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 42043
HRID 42043als Eduktuspto-grants-2013_09
Reaktionsgleichung von HRID 42044
HRID 42044als Eduktuspto-grants-2013_09
Reaktionsgleichung von HRID 87564
HRID 87564als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 92244
HRID 92244als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 119808
HRID 119808als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 122231
HRID 122231als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 139476
HRID 139476als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 157870
HRID 157870als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
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UNII
KP7CMR0GSD
EC Number
200-065-7、252-788-2
Nikkaji
J55.460J
1.441 · 1.4410 (rough estimate)
Brechungsindex
1.459 · 1.4590 (estimate)
Flammpunkt
300 · 300-302°C
storage temp.
30 °C · Store below +30°C.
Löslichkeit
0.8 g/l · 0.8g/l
Aggregatzustand
Powder
pka
2.51 · 2.51±0.25(Predicted)
Farbe
White to beige
Wasserlöslichkeit
0.1 g/100 · <0.1 g/100 mL at 19 ºC
BRN
973353 · 973353
Stabilität
Stable.
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 Datenbank
50 · 50-79-3(CAS DataBase Reference)
NIST chemische Informationen
2 · Benzoic acid, 2,5-dichloro-(50-79-3)
EPA chemische Informationen
2 · Benzoic acid, 2,5-dichloro- (50-79-3)
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (92.9%)

Sicherheit und Schutzausrüstung

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

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 Eintrag

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 Eintrag

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)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
hs_code
29163900
RTECS-Nr.
DG6825000
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36-24/25
Speicherklasse
11 - Combustible Solids
Hazard Classifications
Eye Irrit. 2Skin Irrit. 2STOT SE 3
2,3-Dichlorobenzamide
2,4,5-Trichlorobenzoic acid
2-(2,5-Dichloro-phenyl)-benzooxazol-5-ylamine

Ergänzende Hinweise

DefinitionChEBI: 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.