CAS 81196-09-0 2-(4-((Tert-butoxycarbonyl)amino)phenyl)acetic acid (HCID 2824993)

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Basic information

CAS: 81196-09-0
Standard SMILES: CC(C)(C)OC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: ZXYKUPPWJMOKGE-UHFFFAOYSA-N
Molecular formula: C13H17NO4
Average molar mass: 251.28 g/mol
Monoisotopic mass: 251.11575802

Names & identifiers

Preferred name: 2-(4-((Tert-butoxycarbonyl)amino)phenyl)acetic acid
IUPAC: 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
English name: Boc-(4-aminophenyl)acetic acid
Molecular formula: C13H17NO4
Molecular weight: 251.28

Names & synonyms

2-(4-((tert-Butoxycarbonyl)amino)phenyl)acetic acid2-{4-[(tert-butoxycarbonyl)amino]phenyl}acetic acidRefChem:456163834-868-481196-09-0BOC-(4-AMINOPHENYL)ACETIC ACID{4-[(tert-butoxycarbonyl)amino]phenyl}acetic acid4-[[(1,1-Dimethylethoxy)carbonyl]amino]benzeneacetic acidMFCD00099367Boc-Aph(4)-OH4-(Boc-amino)phenylacetic Acid2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic Acid

Show more names

BOC-4-APH-OHBOC-4-APAC-OHBOC-4-NHPHAC-OH4-(T-Butoxycarbonylamino)phenylacetic acid4-(T-BUTYLOXYCARBONYLAMINO)PHENYLACETIC ACID4-(tert-Butoxycarbonylamino)benzeneacetic acid4-(TERT-BUTYLOXYCARBONYLAMINO)-PHENYLACETIC ACID

2-(4-{[(tert-butoxy)carbonyl]amino}phenyl)acetic acidOprea1_154233TS-007924-(t-butoxycarbonylamino)-benzeneacetic acid2-(4-(tert-butoxycarbonylamino)phenyl)acetic acidZ2353612472-[4-(tert-butoxycarbonylamino)phenyl]acetic acid2-{4-[(tert-butoxy)carbonylamino]phenyl}acetic acid

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 301

Physicochemical properties

Melting point: 145 · 145-147°
Boiling point: 356.3 · 356.3±25.0 °C(Predicted)
Density: 1.22 · 1.220±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 4.37 · 4.37±0.10(Predicted)
Appearance: Off-white to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HazardClass: IRRITANT
HS Code: 29225090 · 29225090

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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 (50%)

Safety data

hs_code: 29225090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P