4-Cyano-3-methylbenzoic acid

4-cyano-3-methylbenzoic acid · Benzoic acid, 4-cyano-3-methyl- · Benzoic acid, 3-methyl-4-cyano-

https://huagongshe.com/de/chemical/10241099

Molekülstruktur von 4-Cyano-3-methylbenzoic acid

Identifikatoren & physikalische Daten

CAS No.	73831-13-7
Summenformel	C9H7NO2
Durchschnittliche Molmasse	161,16 g/mol
Monoisotopische Masse	161,04767847 g/mol
SMILES	Cc1cc(C(=O)O)ccc1C#N
InChIKey	LTRYUAZFLOGRLJ-UHFFFAOYSA-N
PubChem CID	10241099
EC No.	810-580-4
DTXSID	DTXSID50437125

Chemische & physikalische Eigenschaften

XLogP	1,5
Polarare Oberfläche (TPSA)	61,1
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	1
Schwere Atome	12
Formalladung	0
Komplexität	228
Schmelzpunkt	216℃
Siedepunkt	349.1±30.0 °C(Predicted)
Dichte	1.26
Lagerbedingungen	Sealed in dry,Room Temperature
Aggregatzustand	Solid
pKa (Säurekonstante)	3.61±0.10(Predicted)
InChI	1S/C9H7NO2/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,1H3,(H,11,12)
InChIKey	LTRYUAZFLOGRLJ-UHFFFAOYSA-N
SMILES	OC(C1=CC=C(C#N)C(C)=C1)=O

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard Classes and Categories	Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%)
Zollcode	2926907090
Lagerklasse	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Gefahrenklasse	Acute Tox. 3 Oral

Anwendungen & Verwendung

Verwenden

4-Cyano-3-methylbenzoic Acid is used as a reactant in the preparation of 5,6-dihydrobenzo[h]quinazolin-4(3H)-ones for the inhibition of group A streptococcal streptokinase expression.