CAS 915020-91-6 4-(1-Cyanocyclopropyl)benzoic acid (HCID 59556707)

Substructure search Find similar structures

Basic information

CAS: 915020-91-6
Standard SMILES: N#CC1(c2ccc(C(=O)O)cc2)CC1
InChIKey: PHSAWENOVYZOLS-UHFFFAOYSA-N
Molecular formula: C11H9NO2
Average molar mass: 187.19 g/mol
Monoisotopic mass: 187.06332853

Names & identifiers

Preferred name: 4-(1-Cyanocyclopropyl)benzoic acid
IUPAC: 4-(1-cyanocyclopropyl)benzoic acid

Names & synonyms

4-(1-Cyanocyclopropyl)benzoic acid915020-91-6RefChem:510301843-232-5SCHEMBL994377PHSAWENOVYZOLS-UHFFFAOYSA-N4-(1-Cyanocyclopropyl)benzoicacidMFCD194396424-(1-cyano-cyclopropyl)-benzoic acidAKOS026727138DB-366666CS-0232265

Show more names

EN300-126709F650679Z1251414825

Database identifiers

CAS: 915020-91-6
PubChem CID: 59556707
EC Number: 843-232-5

Properties

Computed structural propertiesFilling in

XLogP: 1.4
Topological polar surface area: 61.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 290

Safety & regulation

GHS classification

GHS Classification · 5 items

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)

Aggregated GHS information provided per 2 reports by companies from 2 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.