3-chloro-1H-indole-5-carboxylic acid

3-Chloroindole-5-carboxylic Acid · 3-chloro-1H-indole-5-carboxylic acid · 1H-Indole-5-carboxylic acid, 3-chloro-

https://huagongshe.com/de/chemical/21998723

Molekülstruktur von 3-chloro-1H-indole-5-carboxylic acid

Identifikatoren & physikalische Daten

CAS No.	1224699-05-1
Summenformel	C9H6ClNO2
Durchschnittliche Molmasse	195,6 g/mol
Monoisotopische Masse	195,0087061 g/mol
SMILES	O=C(O)c1ccc2[nH]cc(Cl)c2c1
InChIKey	MZUYNTLMQOTJOQ-UHFFFAOYSA-N
PubChem CID	21998723
EC No.	891-280-0

Chemische & physikalische Eigenschaften

XLogP	2,2
Polarare Oberfläche (TPSA)	53,1
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	1
Schwere Atome	13
Formalladung	0
Komplexität	222
Siedepunkt	449.7±25.0 °C(Predicted)
Dichte	1.548±0.06 g/cm3(Predicted)
Lagerbedingungen	Storage temp. 2-8°C
pKa (Säurekonstante)	4.19±0.30(Predicted)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning 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 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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 2 reports by companies from 1 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.
Hazard Classes and Categories	Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%)

GHS-Einstufung

WarningH302 (100%): Harmful if swallowed [Warning 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 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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 2 reports by companies from 1 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.

Hazard Classes and Categories

Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%)

CAS No.

1224699-05-1

Summenformel

C9H6ClNO2

Durchschnittliche Molmasse

195,6 g/mol

Monoisotopische Masse

195,0087061 g/mol

SMILES

O=C(O)c1ccc2[nH]cc(Cl)c2c1

InChIKey

MZUYNTLMQOTJOQ-UHFFFAOYSA-N

PubChem CID

21998723

EC No.

891-280-0

XLogP

2,2

Polarare Oberfläche (TPSA)

53,1

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

222

Siedepunkt

449.7±25.0 °C(Predicted)

Dichte

1.548±0.06 g/cm3(Predicted)

Lagerbedingungen

Storage temp. 2-8°C

pKa (Säurekonstante)

4.19±0.30(Predicted)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning 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 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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 2 reports by companies from 1 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.
Hazard Classes and Categories	Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%)

GHS-Einstufung

Hazard Classes and Categories

Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%)