CAS 77811-44-0 4-Bromo-2-methyl-6-nitroaniline (HCID 522679)

Names & identifiers

Preferred name: 4-Bromo-2-methyl-6-nitroaniline
IUPAC: 4-bromo-2-methyl-6-nitroaniline
English name: 4-Bromo-2-methyl-6-nitroaniline
Molecular formula: C7H7BrN2O2
Molecular weight: 231.05

Names & synonyms

4-Bromo-2-methyl-6-nitroaniline77811-44-04-bromo-2-methyl-6-nitrobenzenamineDTXSID50335036RefChem:519764DTXCID00286125616-508-62-Amino-5-bromo-3-nitrotoluene4-Bromo-2-methyl-6-nitro-phenylamineMFCD00052919Benzenamine, 4-bromo-2-methyl-6-nitro-4-bromo-2-methyl-6-nitro-aniline

Show more names

4-broMo-2-Methyl-6-nitroanilin2-Nitro-4-bromo-6-methylaniline4-Bromo-2-methyl-6-nitroaniline >4-Bromo-2-methyl-6-nitrobenzenamine4-Bromo-2-methyl-6-nitroaniline ISO 9001：2015 REACH

4-bromo-6-nitro-o-toluidine4-bromo-2-methyl-6-nitrophenylamineSCHEMBL153660CS-M1979GEO-00501AKOS005071333AC-3719BP-10231

Database identifiers

CAS: 77811-44-0
PubChem CID: 522679
DTXSID: DTXSID50335036
EC Number: 616-508-6
Nikkaji: J307.949J

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 71.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 183

Physicochemical properties

Melting point: 143 · 143-147 °C
Boiling point: 326.8 · 326.8±37.0 °C(Predicted)
Density: 1.7207 · 1.7207 (rough estimate)
refractive index: 1.515 · 1.5150 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to crystal
pka: -1.23 · -1.23±0.25(Predicted)
color: Light yellow to Brown
Water Solubility: Slightly soluble in water and soluble in hot methanol.
BRN: 3530524 · 3530524
InChI: InChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
InChIKey: ZXFVKFUXKFPUQJ-UHFFFAOYSA-N
SMILES: C1(N)=C([N+]([O-])=O)C=C(Br)C=C1C
CAS DataBase Reference: 77811 · 77811-44-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H301-H311-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280h-P301+P310a-P304+P340-P405-P501a
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36/37
WGK Germany: 3 · 3
Hazard Note: Harmful
HazardClass: IRRITANT
HS Code: 29214200 · 29214200
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalEye · Acute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (17%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (17%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29214200
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xi,Xn
hazard_note: Harmful
safety_code: 26-36/37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H301-H311-H312-H315-H319-H332-H335
Hazard Classifications: Acute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P305+P351+P338-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280h-P301+P310a-P304+P340-P405-P501a

Chemistry & industry

Applications

UsesIt is used in the design and synthesis of CK2 inhibitors and in the docking studies of novel telmisartan-glitazone hybrid analogs for the treatment of metabolic syndrome.