alpha-(Phenylamino)benzeneacetic acid

HCID 19375

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Substructure search Find similar structures

Basic information

CAS: 3684-12-6
Standard SMILES: O=C(O)C(Nc1ccccc1)c1ccccc1
InChIKey: NFEVMRNCAGDLBK-UHFFFAOYSA-N
Molecular formula: C14H13NO2
Average molar mass: 227.26 g/mol
Monoisotopic mass: 227.09462866

Names & identifiers

Preferred name: alpha-(Phenylamino)benzeneacetic acid
IUPAC: 2-anilino-2-phenylacetic acid
English name: ANILINO(PHENYL)ACETIC ACID
Molecular formula: C14H13NO2
Molecular weight: 227.26

Names & synonyms

phenyl(phenylamino)acetic acidDTXSID001346520alpha-(Phenylamino)benzeneacetic acidRefChem:555330DTXCID001775183640-443-23684-12-6anilino(phenyl)acetic acid2-phenyl-2-(phenylamino)acetic acid2-Anilino-2-phenylacetic acidPhenyl-phenylamino-acetic acidN,2-Diphenylglycine

Show more names

0/6/84CHEMBRDG-BB 4140263Benzeneacetic acid, α-(phenylamino)-alpha-(phenylamino)-benzeneaceticaci

MFCD01724775GLYCINE, N,2-DIPHENYL-N,alpha-DiphenylglycineN,alpha-Diphenylglycine; N-Phenyl-2-phenylglycine; NSC 3335NSC3335NSC 3335n,2-diphenyl-glycinBenzeneacetic acid, alpha-(phenylamino)-

Database identifiers

CAS: 3684-12-6
PubChem CID: 19375
DTXSID: DTXSID001346520
EC Number: 640-443-2
Nikkaji: J49.230B

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 49.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 243

Physicochemical properties

Melting point: 172 · 172-173 °C
Boiling point: 412.3 · 412.3±33.0 °C(Predicted)
Density: 1.252 · 1.252±0.06 g/cm3(Predicted)
pka: 1.68 · 1.68±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Hazard Codes: C
HS Code: 2921490090 · 2921490090
Toxicity: 500 mg/kg · mouse,LDLo,intraperitoneal,500mg/kg (500mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 56, 1954.

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2921490090
Toxicity: mouse,LDLo,intraperitoneal,500mg/kg (500mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 56, 1954.
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501