2-((Phenylmethyl)amino)benzoic acid

HCID 81095CAS 6622-55-5

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccccc1NCc1ccccc1
InChIKey: JGQKORRBYIBYOF-UHFFFAOYSA-N
Molecular formula: C14H13NO2
Average molar mass: 227.26 g/mol
Monoisotopic mass: 227.09462866

Overview

2-((Phenylmethyl)amino)benzoic acid has been reported in Metzgeria rufula with data available.

Names & identifiers

Preferred name: 2-((Phenylmethyl)amino)benzoic acid
IUPAC: 2-(benzylamino)benzoic acid
English name: N-Benzylanthranilic acid
Molecular formula: C14H13NO2
Molecular weight: 227.26

Names & synonyms

N-Benzylanthranilic acid2-(Benzylamino)benzoic acid2-((Phenylmethyl)amino)benzoic acid2-[(phenylmethyl)amino]benzoic acidEINECS 229-572-1DTXSID70216414NSC 54454NSC 546402-[benzylamino]benzoic acidRefChem:449971DTXCID70138905229-572-1

Show more names

2-(BEZYLAMINO)BENZOIC ACIDN-Benzylanthranilic Acid >N-Benzyl-o-aminobenzoic acid2-(N-BenzylaMino)benzoic Acid

6622-55-5Benzoic acid, 2-[(phenylmethyl)amino]-MFCD00020247Anthranilic acid, N-benzyl-NSC-54454NSC-546402-Benzylamino-benzoic acidNSC54454

Database identifiers

CAS: 6622-55-5
PubChem CID: 81095
DTXSID: DTXSID70216414
UNII: 5KUW6HS9CF
EC Number: 229-572-1
Nikkaji: J107.336B

Properties

Computed structural properties

XLogP: 3.6
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: 249

Physicochemical properties

Melting point: 177 · 177-179°C
Boiling point: 409.5 · 409.5±28.0 °C(Predicted)
Density: 1.247 · 1.247±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystaline
pka: 3.89 · 3.89±0.10(Predicted)
color: White to Light yellow to Green
InChI: 1S/C14H13NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)
InChIKey: JGQKORRBYIBYOF-UHFFFAOYSA-N
SMILES: OC(=O)c1ccccc1NCc2ccccc2
CAS DataBase Reference: 6622 · 6622-55-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29224999 · 29224999
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.