2-Bromo-5-nitrotoluene

HCID 81577

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Basic information

CAS: 52414-98-9
Standard SMILES: Cc1cc(Br)ccc1[N+](=O)[O-]
InChIKey: PAHAIHXVVJMZKU-UHFFFAOYSA-N
Molecular formula: C7H6BrNO2
Average molar mass: 216.03 g/mol
Monoisotopic mass: 214.95819

Names & identifiers

Preferred name: 2-Bromo-5-nitrotoluene
IUPAC: 4-bromo-2-methyl-1-nitrobenzene
English name: 4-Bromo-2-methyl-1-nitrobenzene
Molecular formula: C7H6BrNO2
Molecular weight: 216.03

Names & synonyms

4-bromo-2-methyl-1-nitrobenzene52414-98-9DTXSID30871184EINECS 230-481-4NSC 72323RefChem:466917DTXCID10818855230-481-4861-092-32-Bromo-5-nitrotoluene5-Bromo-2-nitrotolueneBenzene, 4-bromo-2-methyl-1-nitro-

Show more names

5-Bromo-2-nitrotoluene 98%4-Bromo-6-methylnitrobenzene2-Methyl-4-bromonitrobenzene5-Bromo-1-methyl-2-nitrobenzeneBenzene,4-broMo-2-Methyl-1-nitro-2-(3-bromo-2-nitrophenyl)acetonitrile4-Bromo-2-methyl-1-nitrobenzene, 4-Bromo-2-methylnitrobenzene

MFCD001378244-bromo-2-methyl-1-nitro-benzeneCL8841CS-W000606DS-126734-Bromo-2-methylnitrobenzene4-Fluoro-Benzamidinehydrochloride3-Bromo-6-nitrotoluene

Database identifiers

CAS: 52414-98-9、7149-70-4
PubChem CID: 81577
DTXSID: DTXSID30871184
EC Number: 861-092-3
Nikkaji: J753.720D

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 157

Physicochemical properties

Melting point: 53 · 53-55℃
Boiling point: 265 ℃ · 265℃
Density: 1.615 · 1.615
refractive index: 1.612 · 1.6120 (estimate)
Flash point: 114 ℃ · 114℃
storage temp.: Sealed in dry,Room Temperature
Appearance: White to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
HS Code: 2929900090 · 2929900090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2929900090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P280

Chemistry & industry

Applications

Uses5-Bromo-2-nitrotoluene is used the synthesis of biphenylamide derivatives as Hsp90 C-terminal inhibitor for the treatment of cancer and neurodegenerative diseases.