Benzene, 1-bromo-3-nitro-

HCID 11457CAS 585-79-5
Substructure searchFind similar structures

Basic information

Standard SMILES
O=[N+]([O-])c1cccc(Br)c1
InChIKey
FWIROFMBWVMWLB-UHFFFAOYSA-N
Molecular formula
C6H4BrNO2
Average molar mass
202.01 g/mol
Monoisotopic mass
200.94254047

Names & identifiers

Preferred name
Benzene, 1-bromo-3-nitro-
IUPAC
1-bromo-3-nitrobenzene
English name
3-Bromonitrobenzene
Molecular formula
C6H4BrNO2
Molecular weight
202.01

Names & synonyms

1-Bromo-3-nitrobenzene3-Bromonitrobenzene585-79-5M-BROMONITROBENZENEBenzene, 1-bromo-3-nitro-3-Nitrobromobenzenem-NitrobromobenzeneNSC 7084CCRIS 3114EINECS 209-563-9AI3-09054DTXSID3060409
Show more names
AKOS 92443m-BromnitrobenzolBROMONITROBENZENE-33-Bromonitribenzene
mBromonitrobenzenemNitrobromobenzene3Nitrobromobenzene1Bromo3nitrobenzeneBenzene, 1bromo3nitroRefChem:562415DTXCID0042404209-563-9

Database identifiers

CAS
585-79-5、61878-56-6
PubChem CID
11457
DTXSID
DTXSID3060409
EC Number
209-563-9
Nikkaji
J29.535C

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
45.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
10

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.64
Vapor Pressure0.07 [mmHg]
Physical DescriptionLight yellow or tan solid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
51 · 51-54 °C
Boiling point
256 °C · 256 °C
Density
1.704 · 1.704
refractive index
1.605 · 1.6050 (estimate)
Flash point
113 °C · 113 °C
storage temp.
Refrigerator

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (18.4%): 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzene, 1-bromo-3-nitro-

Benzene, 1-bromo-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant; May induce methemoglobinemia; Harmful by ingestion, inhalation, and skin absorption; May have cumulative adverse effects to health; [Alfa Aesar MSDS]
DOT Hazard Classification · 2 items

1-Bromo-3-nitrobenzene (unstable at 56 degrees C)

Forbidden explosives/materials (49 eCFR § 173.54/§ 173.21)

Hazard Classes and CategoriesAcute Tox. 4 (18.4%)

Toxicology

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Safety data

wgk
3
tsca
TSCA listed
rtecs
CY9040500
ridadr
2732
hs_code
29049090
risk_code
36/37/38-20/21/22-33-23/24/25

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-bromo-3-nitro-: ACTIVE

Applications

UsesLabelled glycerol kinase substrate specificity

Upstream & downstream products

Suppliers39 total

宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
山东玖玥生物科技有限公司18853316981

Related reactions

82 records
New reaction record

Linked notes

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Benzene, 1-bromo-3-nitro- (HCID 11457)｜Huagongshe