Basic information
- CAS
53844-02-3- Standard SMILES
O=C(NCCBr)OCc1ccccc1- InChIKey
HREXFDIZSAUXBO-UHFFFAOYSA-N- Molecular formula
- C10H12BrNO2
- Average molar mass
- 258.11 g/mol
- Monoisotopic mass
- 257.00514072
Names & identifiers
- Preferred name
- benzyl N-(2-bromoethyl)carbamate
- IUPAC
- benzyl N-(2-bromoethyl)carbamate
- English name
- BENZYL 2-BROMOETHYLCARBAMATE
- Molecular formula
- C10H12BrNO2
- Molecular weight
- 258.11
Names & synonyms
benzyl N-(2-bromoethyl)carbamateRefChem:566796695-211-3Benzyl (2-bromoethyl)carbamate53844-02-3BENZYL 2-BROMOETHYLCARBAMATEN-cbz-2-bromoethylamine(2-bromo-ethyl)-carbamic acid benzyl esterMFCD09909490benzyl(2-bromoethyl)carbamateN-CBZ-3-BROMOETHYLAMINECarbamic acid, (2-bromoethyl)-, phenylmethyl ester
Show more names
N-Benzyloxycarbonyl-2-bromoethylamineNSC 128581Benzyl (2-bromoethyl)2-Bromoethylamine, N-CBZ protected2-Benzyloxycarbonylaminoethyl bromideN-Benzyloxycarbonyl-3-bromoethylamine
NSC1285812-bromoethylcarbamic acid benzyl esterSCHEMBL176927benzyl-N-(2-bromoethyl)carbamateDTXSID10299160HREXFDIZSAUXBO-UHFFFAOYSA-NN-carbobenzyloxy-2-bromoethylamineBenzyloxycarbonylamino-2-bromoethane
Database identifiers
- CAS
53844-02-3- PubChem CID
- 278694
- DTXSID
DTXSID10299160- EC Number
- 695-211-3
- Nikkaji
- J2.083.599K
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- Melting point
- 45 °C · 45 °C
- Boiling point
- 361.1 · 361.1±35.0 °C(Predicted)
- Density
- 1.428 · 1.428
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- pka
- 11.55 · 11.55±0.46(Predicted)
- Appearance
- 45 °C · Off-white to light yellow 45°C Liquid
- InChI
- InChI=1S/C10H12BrNO2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
- InChIKey
- HREXFDIZSAUXBO-UHFFFAOYSA-N
- SMILES
- C(OCC1=CC=CC=C1)(=O)NCCBr
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 271 · P271-P280
- HS Code
- 2921199990 · 2921199990
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 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 CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2921199990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P271-P280
Chemistry & industry
Applications
UsesN-(2-Bromoethyl)-phenylmethyl ester carbamic acid is known to be use in organic reactions as a reactant or reagent.
Upstream & downstream products
Upstream raw materials
Suppliers94 total
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Related reactions
53 records
Compound notes
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