CAS 39959-54-1 3-Bromobenzylamine hydrochloride (HCID 2724980)

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Basic information

CAS: 39959-54-1
Standard SMILES: Cl.NCc1cccc(Br)c1
InChIKey: UGEQUCUBWNAUJS-UHFFFAOYSA-N
Molecular formula: C7H9BrClN
Average molar mass: 222.51 g/mol
Monoisotopic mass: 220.96068907

Names & identifiers

Preferred name: 3-Bromobenzylamine hydrochloride
IUPAC: (3-bromophenyl)methanamine;hydrochloride
English name: 3-Bromobenzylamine hydrochloride
Molecular formula: C7H9BrClN
Molecular weight: 222.51

Names & synonyms

3-Bromobenzylamine hydrochloride39959-54-1DTXSID10369312RefChem:277740DTXCID70320348628-205-6(3-bromophenyl)methanamine Hydrochloride3-Bromobenzylamine HCl3-Bromobenzyl amine HClMFCD00012856(3-bromophenyl)methanamine;hydrochloride3-Bromobenzylaminehydrochloride

Show more names

(3-bromophenyl)methylammoniumM-BROMOBENZYLAMINE HYDROCHLORIDE3-Bromobenzylaminehydrochloride98%3-Bromobenzylamine hydrochloride,99%3-Bromobenzylamine hydrochloride 98%3-Bromobenzylamine Hydrochloride >(3-BroMophenyl)MethanaMine hydrochloride(3-Bromophenyl)methylamine hydrochloride

EN300-60157Benzenemethanamine, 3-bromo-, hydrochloride(3-Bromophenyl)methanaminehydrochloride1-(3-bromophenyl)methanamine hydrochloride3-Bromo-benzylamine HCl saltCHEMBL13658SCHEMBL3029873-Bromo-benzylamine hydrochloride

Database identifiers

CAS: 39959-54-1
PubChem CID: 2724980
DTXSID: DTXSID10369312
ChEMBL: CHEMBL13658
EC Number: 628-205-6

Properties

Computed structural properties

Topological polar surface area: 26 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 85

Physicochemical properties

Melting point: 218 · 218-221 °C(lit.)
vapor pressure: 2 mm · 2 mm Hg ( 0 °C)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
color: White to Almost white
Sensitive: Hygroscopic
BRN: 3913185 · 3913185
InChI: InChI=1S/C7H8BrN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H
InChIKey: UGEQUCUBWNAUJS-UHFFFAOYSA-N
SMILES: C1(CN)=CC=CC(Br)=C1.Cl
CAS DataBase Reference: 39959 · 39959-54-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements

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)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.