3,4-Dibromoaniline

HCID 521981CAS 615-55-4

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Basic information

Standard SMILES: Nc1ccc(Br)c(Br)c1
InChIKey: QFTJOYLPELHHCO-UHFFFAOYSA-N
Molecular formula: C6H5Br2N
Average molar mass: 250.92 g/mol
Monoisotopic mass: 248.87887336

Names & identifiers

Preferred name: 3,4-Dibromoaniline
IUPAC: 3,4-dibromoaniline
English name: 3,4-Dibromoaniline
Molecular formula: C6H5Br2N
Molecular weight: 250.92

Names & synonyms

3,4-Dibromoaniline615-55-43,4-dibromobenzenamineDTXSID70334809RefChem:485855DTXCID80285898612-170-9Benzenamine, 3,4-dibromo-MFCD00041310SCHEMBL632670SCHEMBL6154373SCHEMBL6846104

Show more names

3,4-DIBROMOANILINE ISO 9001：2015 REACH

SCHEMBL9761128SCHEMBL29407502AAA61555AKOS009560362FS-4010SY065248CS-0157063D95023

Database identifiers

CAS: 615-55-4
PubChem CID: 521981
DTXSID: DTXSID70334809
EC Number: 612-170-9
Nikkaji: J95.570A

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 97.1

Physicochemical properties

Melting point: 80.5 °C · 80.5°C
Boiling point: 100 °C · 100°C (rough estimate)
Density: 1.9318 · 1.9318 (rough estimate)
refractive index: 1.63 · 1.6300 (estimate)
storage temp.: 2 · 2-8°C, protect from light
pka: 2.82 · 2.82±0.10(Predicted)
Appearance: White to light brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 260 · P260-P271-P280
HS Code: 2921420090 · 2921420090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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.