4-Bromodiphenylamine

HCID 6425786CAS 54446-36-5

Substructure search Find similar structures

Basic information

Standard SMILES: Brc1ccc(Nc2ccccc2)cc1
InChIKey: CCIVUDMVXNBUCY-UHFFFAOYSA-N
Molecular formula: C12H10BrN
Average molar mass: 248.12 g/mol
Monoisotopic mass: 246.99966142

Overview

See also: 4-Bromo-diphenylamine (annotation moved to).

Names & identifiers

Preferred name: 4-Bromodiphenylamine
IUPAC: 4-bromo-N-phenylaniline
English name: 4-Bromodiphenylamine
Molecular formula: C12H10BrN
Molecular weight: 248.12

Names & synonyms

4-BromodiphenylamineDTXSID10423761RefChem:1070433DTXCID803745994-bromo-N-phenylaniline54446-36-5MFCD07779504Benzenamine, 4-bromo-N-phenyl-4-bromo-N-phenyl-anilineN-(4-BROMOPHENYL)ANILINEMethylene Blue Impurity 254-Bromodiphenylamine, 97%

Show more names

4-BDPAN-PHENYL-4-BROMOANILINE1-(4-BROMOPHENYL)ANILINE4-Bromodiphenylamine >Phenyl(4-bromophenyl)amine4-Bromo-N-phenylbenzenamineN-(4-Bromophenyl)benzenamine

SCHEMBL490926SCHEMBL5543171SCHEMBL8938873AKOS015915400AB42496CS-W008122DS-0944SY052873

Database identifiers

CAS: 54446-36-5
PubChem CID: 6425786
DTXSID: DTXSID10423761
Nikkaji: J151.730I

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 85 · 85-89 °C
Boiling point: 318 °C · 318°C(lit.)
Density: 1.445 · 1.445±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
solubility: soluble in Toluene
form: powder to crystal
pka: 0.11 · 0.11±0.20(Predicted)
color: White to Almost white
InChI: InChI=1S/C12H10BrN/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H
InChIKey: CCIVUDMVXNBUCY-UHFFFAOYSA-N
SMILES: C1(NC2=CC=CC=C2)=CC=C(Br)C=C1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07,GHS09
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335-H411
Precautionary statements: 273 · P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,N
Risk Statements: 22 · 22-37/38-41-51/53
Safety Statements: 26 · 26-36/37/39-61
RIDADR: 3077 · UN 3077 9/PG 3
WGK Germany: 2 · 2
HazardClass: 9 · 9
PackingGroup: Ⅲ
HS Code: 29214990 · 29214990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2STOT SE 3
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
ridadr: UN 3077 9/PG 3
hs_code: 29214990
risk_code: 22-37/38-41-51/53
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS09
hazard_code: Xn,N
safety_code: 26-36/37/39-61
hazard_class: 9
Storage Class: 11 - Combustible Solids
packing_group: Ⅲ
target organs: Respiratory system
Hazard statements: H302-H315-H318-H335-H411
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310