CAS 52414-97-8 Benzene, 1-bromo-3-methyl-2-nitro- (HCID 142929)

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Basic information

CAS: 52414-97-8
Standard SMILES: Cc1cccc(Br)c1[N+](=O)[O-]
InChIKey: XDKMDDOCVPNVMB-UHFFFAOYSA-N
Molecular formula: C7H6BrNO2
Average molar mass: 216.03 g/mol
Monoisotopic mass: 214.95819

Names & identifiers

Preferred name: Benzene, 1-bromo-3-methyl-2-nitro-
IUPAC: 1-bromo-3-methyl-2-nitrobenzene
English name: 3-BROMO-2-NITROTOLUENE
Molecular formula: C7H6BrNO2
Molecular weight: 216.03

Names & synonyms

52414-97-8Benzene, 1-bromo-3-methyl-2-nitro-DTXSID10200433RefChem:323655DTXCID101229243-Bromo-2-nitrotoluene1-bromo-3-methyl-2-nitrobenzene6-bromo-2-methyl-1-nitrobenzeneMFCD026736311-bromo-3-methyl-2-nitro-benzenebromonitrotolueneSCHEMBL1496075

Show more names

3-bromo-2-nitrobenzene2-Nitro-3-Bromo Toluene3-BROMO-2-NITROTOLUENE 98%3-Bromo-2-nitrotoluene,98%3-BROMO-2-NITROTOLUENE,97% min

3-Bromo-2-nitrotoluene, 97%SCHEMBL16956318SCHEMBL21708107SCHEMBL28450045SCHEMBL29410575XDKMDDOCVPNVMB-UHFFFAOYSA-NCL8954GEO-00529

Database identifiers

CAS: 52414-97-8
PubChem CID: 142929
DTXSID: DTXSID10200433
EC Number: 671-733-7
Nikkaji: J2.550.213B

Properties

Computed structural properties

XLogP: 2.8
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: 25 · 25-29 °C (lit.)
Boiling point: 267 ℃ · 267℃
Density: 1.612 g/mL · 1.612 g/mL at 25 °C (lit.)
refractive index: 1.612 · 1.6120 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Specific Gravity: 1.612 · 1.612
Appearance: 29 °C · Colorless to off-white 29°C Liquid
InChI: 1S/C7H6BrNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3
InChIKey: XDKMDDOCVPNVMB-UHFFFAOYSA-N
SMILES: Cc1cccc(Br)c1[N+]([O-])=O
CAS DataBase Reference: 52414 · 52414-97-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): 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 (66.7%): 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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (66.7%)；STOT SE 3 (100%)