CAS 118684-32-5 tert-Butyl 3-(bromomethyl)phenylcarbamate (HCID 14523558)

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Basic information

CAS: 118684-32-5
Standard SMILES: CC(C)(C)OC(=O)Nc1cccc(CBr)c1
InChIKey: HQPYEVSQMSDBFG-UHFFFAOYSA-N
Molecular formula: C12H16BrNO2
Average molar mass: 286.16 g/mol
Monoisotopic mass: 285.03644085

Names & identifiers

Preferred name: tert-Butyl 3-(bromomethyl)phenylcarbamate
IUPAC: tert-butyl N-[3-(bromomethyl)phenyl]carbamate
English name: tert-Butyl 3-(bromomethyl)phenylcarbamate
Molecular formula: C12H16BrNO2
Molecular weight: 286.16

Names & synonyms

tert-Butyl 3-(bromomethyl)phenylcarbamate1,1-Dimethylethyl N-[3-(bromomethyl)phenyl]carbamate1,1-Dimethylethyl N-(3-(bromomethyl)phenyl)carbamateRefChem:893061888-325-1118684-32-5tert-Butyl (3-(bromomethyl)phenyl)carbamateTERT-BUTYL N-[3-(BROMOMETHYL)PHENYL]CARBAMATEN-Boc-3-(bromomethyl)anilineMFCD11974927tert-butyl [3-(bromomethyl)phenyl]carbamatetert-Butyl(3-(bromomethyl)phenyl)carbamate

Show more names

Ter-Butyl-3-(bromomethyl)phenyl carbamate3-[(tert-Butoxycarbonyl)amino]benzyl bromide3-(bromethyl)phenylaminomacetic acidtertbutyl esterCarbamic acid, N-[3-(bromomethyl)phenyl]-,1,1-dimethylethyl ...

tert-butyl[3-(bromomethyl)phenyl]carbamate3-(Bromomethyl)aniline, N-BOC protectedCarbamic acid, [3-(bromomethyl)phenyl]-, 1,1-dimethylethyl ester2-Methyl-2-propanyl [3-(bromomethyl)phenyl]carbamateSCHEMBL1865895[3-[N-(tert-butoxycarbonyl)amino]phenyl]methyl bromideSCHEMBL30632213HQPYEVSQMSDBFG-UHFFFAOYSA-N

Database identifiers

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 238

Physicochemical properties

Melting point: 122 °C · 122 °C
Boiling point: 309 · 309.0±25.0 °C(Predicted)
Density: 1.376 · 1.376±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
form: solid
pka: 13.58 · 13.58±0.70(Predicted)
color: White to off white
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H314
Precautionary statements: 280 · P280-P301+P312-P301+P330+P331
HS Code: 2921490090 · 2921490090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P362+P364, P363, 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.