4-Cyano-3-methylbenzoic acid

HCID 10241099

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Grundinformationen

CAS: 73831-13-7
Standard-SMILES: Cc1cc(C(=O)O)ccc1C#N
InChIKey: LTRYUAZFLOGRLJ-UHFFFAOYSA-N
Summenformel: C9H7NO2
Durchschnittliche Molmasse: 161,16 g/mol
Monoisotopische Masse: 161,04767847

Namen und Bezeichner

Bevorzugter Name: 4-Cyano-3-methylbenzoic acid
IUPAC: 4-cyano-3-methylbenzoic acid
Englischer Name: 4-cyano-3-methylbenzoic acid
Summenformel: C9H7NO2
Molmasse: 161.16

Namen und Synonyme

4-cyano-3-methylbenzoic acid73831-13-7DTXSID50437125RefChem:292224DTXCID00387949810-580-44-cyano-3-methyl-benzoic AcidMFCD14582961Benzoic acid, 4-cyano-3-methyl-4-Cyano-3-methylbenzoicAcid4Cyano-3methylbenzoic acid4-cyano-3methylbenzoic acid

Weitere Namen anzeigen

Benzoic acid, 3-methyl-4-cyano-

SCHEMBL996704AKOS015890316CS-W003864FC33067FS-3214AC-26320SY022969DB-074746

Datenbank-Bezeichner

CAS: 73831-13-7
PubChem CID: 10241099
DTXSID: DTXSID50437125
EC Number: 810-580-4
Nikkaji: J612.088A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 61,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 228

Physikochemische Eigenschaften

Schmelzpunkt: 216 ℃ · 216℃
Siedepunkt: 349.1 · 349.1±30.0 °C(Predicted)
Dichte: 1.26 · 1.26
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Solid
pka: 3.61 · 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 und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (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 exposure; Respiratory 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

hs_code: 2926907090
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Anwendungen

Verwenden4-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.