CAS 847728-89-6 (S)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate (HCID 56973617)

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Basic information

CAS: 847728-89-6
Standard SMILES: C[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIKey: KECPRZHCNCDSET-VIFPVBQESA-N
Molecular formula: C13H18BrNO2
Average molar mass: 300.19 g/mol
Monoisotopic mass: 299.05209092

Names & identifiers

Preferred name: (S)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate
IUPAC: tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate
English name: (S)-[1-(4-Bromo-phenyl)-ethyl]-carbamic acid tert-butyl ester
Molecular formula: C13H18BrNO2
Molecular weight: 300.19

Names & synonyms

(S)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamateRefChem:408224881-633-7847728-89-6(S)-[1-(4-Bromophenyl)ethyl]carbamic acid tert-butyl ester(S)-tert-butyl 1-(4-bromophenyl)ethylcarbamatetert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate(S)-[1-(4-BROMO-PHENYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER(S)-N-Boc-1-(4-bromophenyl)ethylamineMFCD11506011tert-Butyl [(S)-1-(4-bromophenyl)ethyl]carbamatetert-Butyl [(1S)-1-(4-bromophenyl)ethyl]carbamate

Show more names

(S)-N-Boc-1-(4-bromophenyl)ethanamineCarbamic acid, N-[(1S)-1-(4-bromophenyl)ethyl]-, 1,1-dimethylethyl ester

Carbamic acid, [(1S)-1-(4-bromophenyl)ethyl]-, 1,1-dimethylethyl ester(S)-tert-Butyl(1-(4-bromophenyl)ethyl)carbamatetert-butyl (S)-(1-(4-bromophenyl)ethyl)carbamateSCHEMBL256792DTXSID90719932KECPRZHCNCDSET-VIFPVBQESA-NCS-D1764AKOS015919561

Database identifiers

CAS: 847728-89-6

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 255

Physicochemical properties

Boiling point: 383.1 · 383.1±25.0 °C(Predicted)
Density: 1.282 · 1.282±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: Sealed in dry,Room Temperature
pka: 11.94 · 11.94±0.46(Predicted)
InChI: InChI=1S/C13H18BrNO2/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1
InChIKey: KECPRZHCNCDSET-VIFPVBQESA-N
SMILES: C(OC(C)(C)C)(=O)N[C@H](C1=CC=C(Br)C=C1)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.