CAS 98816-61-6 4-Bromo-N,N-diisopropylbenzylamine (HCID 598770)

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Basic information

CAS: 98816-61-6
Standard SMILES: CC(C)N(Cc1ccc(Br)cc1)C(C)C
InChIKey: SNGBVBNOXIPZGP-UHFFFAOYSA-N
Molecular formula: C13H20BrN
Average molar mass: 270.21 g/mol
Monoisotopic mass: 269.07791174

Names & identifiers

Preferred name: 4-Bromo-N,N-diisopropylbenzylamine
IUPAC: N-[(4-bromophenyl)methyl]-N-propan-2-ylpropan-2-amine
English name: 4-BROMO-N,N-DIISOPROPYLBENZYLAMINE, 95
Molecular formula: C13H20BrN
Molecular weight: 270.21

Names & synonyms

98816-61-64-Bromo-N,N-diisopropylbenzylamineDTXSID40344677RefChem:98166DTXCID00295752620-934-8SNGBVBNOXIPZGP-UHFFFAOYSA-NN-(4-Bromobenzyl)-N-isopropylpropan-2-amine(4-Bromobenzyl)-diisopropylamineN-[(4-bromophenyl)methyl]-N-propan-2-ylpropan-2-amineMFCD00013238SCHEMBL1639815

Show more names

4-BROMO-N,N-DIISOPROPYLBENZYLAMINE, 954-Bromo-N,N-diisopropylbenzenemethanamine[(4-bromophenyl)methyl]bis(propan-2-yl))amineBenzenemethanamine, 4-bromo-N,N-bis(1-methylethyl)-

SBB0790814-Bromo-N,N-diisopropylbenzylamine,95%N-(4-Bromobenzyl)-N,N-diisopropylamineDA-17451bis(methylethyl)[(4-bromophenyl)methyl]amineCS-0367936N-(4-Bromobenzyl)-N-isopropyl-2-propanamine #F757624

Database identifiers

CAS: 98816-61-6
PubChem CID: 598770
DTXSID: DTXSID40344677
EC Number: 620-934-8
Nikkaji

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 3.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 163

Physicochemical properties

Boiling point: 65 °C1 · 65 °C1 mm Hg(lit.)
Density: 1.157 g/mL · 1.157 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.524(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
pka: 9.71 · 9.71±0.28(Predicted)
form: solid
InChI: 1S/C13H20BrN/c1-10(2)15(11(3)4)9-12-5-7-13(14)8-6-12/h5-8,10-11H,9H2,1-4H3
InChIKey: SNGBVBNOXIPZGP-UHFFFAOYSA-N
UNSPSC Code: 12352101 · 12352101
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P280-P304+P340+P312-P337+P313
target organs: Respiratory system
Hazard Codes: Xi

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.