CAS 71999-74-1 N-Boc-2-chloroethylamine (HCID 3795708)

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Basic information

CAS: 71999-74-1
Standard SMILES: CC(C)(C)OC(=O)NCCCl
InChIKey: VACLTXTYDFLHJW-UHFFFAOYSA-N
Molecular formula: C7H14ClNO2
Average molar mass: 179.64 g/mol
Monoisotopic mass: 179.07130637

Overview

See also: 1-[(tert-Butoxycarbonyl)amino]-2-chloroethane (annotation moved to).

Names & identifiers

Preferred name: N-Boc-2-chloroethylamine
IUPAC: tert-butyl N-(2-chloroethyl)carbamate
English name: Carbamic acid, (2-chloroethyl)-, 1,1-dimethylethyl ester (9CI)
Molecular formula: C7H14ClNO2
Molecular weight: 179.64

Names & synonyms

N-Boc-2-chloroethylamineDTXSID00396531RefChem:1091631DTXCID9034739071999-74-1tert-Butyl (2-chloroethyl)carbamateTert-butyl N-(2-chloroethyl)carbamateMFCD040040741-Boc-2-chloroethylaminetert-butyl 2-chloroethylcarbamate2-(Boc-amino)ethyl ChlorideN-(2-Chloroethyl)carbamic Acid 1,1-Dimethylethyl Ester; 2-[(tert-Butoxycarbonyl)amino]-1-chloroethane; N-(tert-Butoxycarbonyl)-2-chloroethylamine; N-t-Butoxycarbonyl-2-chloroethylamine;

Show more names

Lobitridol Impurity 7N-Boc-2-chloroethylamine, 97%N-BOC-2-chloroethylamine - [B6380]2-Chloroethylamine, N-BOC protectedN-t-Butoxycarbonyl-2-chloroethylaMine

t-butyl 2-chloroethylcarbamateSCHEMBL15312872-(N-Boc amino)ethyl chlorideSCHEMBL27497295t-butyl (2-chloroethyl)carbamateVACLTXTYDFLHJW-UHFFFAOYSA-Ntert-Butyl(2-chloroethyl)carbamateSBB089590

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 131

Physicochemical properties

Melting point: Oil°
Boiling point: 75 ℃ · 75℃ (8 Torr)
Density: 1.07 · 1.070±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Colourless to Yellow Oil to Off-White to Yellow Semi-Solid
pka: 11.93 · 11.93±0.46(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H314
Precautionary statements: 260 · P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405-P501
HazardClass: IRRITANT
HS Code: 2922498590 · 2922498590

Safety & regulation

Safety data

hs_code: 2922498590
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H314
Precautionary statements: P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405-P501

Chemistry & industry

Applications

Usestert-Butyl (2-chloroethyl)carbamate is used in the preparation of neurotransmitter receptor agonists with antagonist potential as well as anti-cancer agents.