2-Bromo-4-chlorobenzoic acid

HCID 33126CAS 936-08-3

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1ccc(Cl)cc1Br
InChIKey: USMQLFCVCDEXAK-UHFFFAOYSA-N
Summenformel: C7H4BrClO2
Durchschnittliche Molmasse: 235,46 g/mol
Monoisotopische Masse: 233,90832

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-4-chlorobenzoic acid
IUPAC: 2-bromo-4-chlorobenzoic acid
Englischer Name: 2-Bromo-4-chlorobenzoic acid
Summenformel: C7H4BrClO2
Molmasse: 235.46

Namen und Synonyme

2-Bromo-4-chlorobenzoic acid936-08-3DTXSID00275019RefChem:466499DTXCID20226467627-328-22-bromo-4-chloro-benzoic AcidMFCD00672930SCHEMBL3951892-Bromo-4-chlorobenzoic acid, 97%AKOS005215803CS-W002662

Weitere Namen anzeigen

2-BroMo-4-chlorobenzDapagliflozin Impurity 512-Bromo-4-chlorobenzoicaciDapagliflozin Impurity 1592-BroM-4-chlorobenzoic acid2-Bromo-4-chlorobenzoic Acid >2-Bromo-4-chlorobenzoic acid (ACI)

PB48319SY016936Z12691654492-bromo-4-chlorobenzoic acid/4-bromo-2-chlorobenzoic acid2-Bromo-4-chlorobenzoicacidBenzoic acid, 2-bromo-4-chloro-4-bromo-2-chlorobenzoic acid/2-bromo-4-chlorobenzoic acid4-chloro-2-bromobenzoic acid

Datenbank-Bezeichner

CAS: 936-08-3
PubChem CID: 33126
DTXSID: DTXSID00275019
EC Number: 627-328-2
Nikkaji: J2.316.321G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 157 · 157-161 °C
Siedepunkt: 326.5 · 326.5±27.0 °C(Predicted)
Dichte: 1.809 · 1.809±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.62 · 2.62±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to Light yellow
InChI: InChI=1S/C7H4BrClO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: USMQLFCVCDEXAK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C=C1Br
CAS Datenbank: 936 · 936-08-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (93.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (91.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (93.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)；Aquatic Acute 1 (91.1%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2928
hs_code: 2916399090
risk_code: 36/37/38-50-34-22
hazard_code: Xi,N,C,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-61-45
hazard_class: 6.1
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3