CAS 41825-73-4 2-Bromo-4,6-dimethylaniline (HCID 170579)

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Basic information

CAS: 41825-73-4
Standard SMILES: Cc1cc(C)c(N)c(Br)c1
InChIKey: YOSJCQJJIHEUKA-UHFFFAOYSA-N
Molecular formula: C8H10BrN
Average molar mass: 200.08 g/mol
Monoisotopic mass: 198.99966142

Names & identifiers

Preferred name: 2-Bromo-4,6-dimethylaniline
IUPAC: 2-bromo-4,6-dimethylaniline
English name: 2-Bromo-4,6-dimethylaniline
Molecular formula: C8H10BrN
Molecular weight: 200.08

Names & synonyms

2-Bromo-4,6-dimethylanilineDTXSID2073512RefChem:466404DTXCID9039993609-959-541825-73-46-Bromo-2,4-xylidine2-Bromo-4,6-dimethyl-aniline2-bromo-4,6-dimethylbenzenamineMFCD000478262-bromo-4,6-dimethylphenylamineNCIOpen2_002209

Show more names

RARECHEM AQ BD 00122-Bromo-4,6-Xylidine6-Bromo-2,4-dimethylaniline2.4-Dimethyl-6-Bromoaniline2-Bromo-4,6-dimethylaniline >2-bromo-4,6-dimethyl-Benzenamine2-Bromo-4,6-dimethyl-phenylamineBENZENAMINE,2-BROMO-4,6-DIMETHYL

SCHEMBL80048NSC-99447AKOS005354419AC-28600EN300-109513AN-584/43413321Benzenamine, 2-bromo-4,6-dimethyl-AMY28026

Database identifiers

CAS: 41825-73-4
PubChem CID: 170579
DTXSID: DTXSID2073512
EC Number: 609-959-5
Nikkaji: J28.392D

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 116

Physicochemical properties

Melting point: 43 · 43-47 °C (lit.)
Boiling point: 75 · 75-79°C 5mm
Density: 1.424 · 1.424
refractive index: 1.5748 · 1.5748 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to crystal
pka: 2.82 · 2.82±0.10(Predicted)
color: Amber to Dark green to Black
Water Solubility: Insoluble in water.
BRN: 3046484 · 3046484
InChI: InChI=1S/C8H10BrN/c1-5-3-6(2)8(10)7(9)4-5/h3-4H,10H2,1-2H3
InChIKey: YOSJCQJJIHEUKA-UHFFFAOYSA-N
SMILES: C1(N)=C(C)C=C(C)C=C1Br
CAS DataBase Reference: 41825 · 41825-73-4(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (14.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (14.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29214990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses2-Bromo-4,6-dimethylaniline can react with 3-chloro-3-methyl-but-1-yne to produce 2-bromo-N-(1',1'-dimethylprop-2'-ynyl)-4,6-dimethylaniline. This reaction will need reagent Et3N, catalyst CuCl, and the menstruum dioxane.