4,4'-Dinitro-1,1'-biphenyl

HCID 15216CAS 1528-74-1

Basic information

Standard SMILES
O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey
BDLNCFCZHNKBGI-UHFFFAOYSA-N
Molecular formula
C12H8N2O4
Average molar mass
244.2 g/mol
Monoisotopic mass
244.04840674

Overview

structure

Names & identifiers

Preferred name
4,4'-Dinitro-1,1'-biphenyl
IUPAC
1-nitro-4-(4-nitrophenyl)benzene
English name
4,4'-DINITROBIPHENYL
Molecular formula
C12H8N2O4
Molecular weight
244.2

Names & synonyms

4,4'-DINITROBIPHENYL1528-74-14,4'-Dinitro-1,1'-biphenyl1,1'-Biphenyl, 4,4'-dinitro-4,4'-DinitrodiphenylBiphenyl, 4,4'-dinitro-4,4'-Dinitrobifenyl6X8N704C9UNSC-8738DTXSID4061757RefChem:96276DTXCID9034945
Show more names
4,4’-dinitrobifenyl4,4-DINITROBIPHENYL4,4’-dinitrodiphenyl4,4’-dinitro-biphenySALOR-INT L253294-1EA4,4'-Dinitrobiphenyl 1G
216-210-21-nitro-4-(4-nitrophenyl)benzeneMFCD000397444,4'-Dinitrobifenyl [Czech]CCRIS 3375HSDB 55264,4/'-DinitrobiphenylNSC 8738

Database identifiers

CAS
1528-74-1
PubChem CID
15216
DTXSID
DTXSID4061757
ChEMBL
CHEMBL73297
UNII
6X8N704C9U
EC Number
216-210-2
Nikkaji
J7.752F

Properties

Computed structural properties

XLogP
3.6
Topological polar surface area
91.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
18

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials PropertiesBoiling point
LogP3.2
Color/FormNEEDLES FROM ALCOHOL
SolubilityINSOL IN WATER; SOL IN HOT ALCOHOL, BENZENE & ACETIC ACID
Melting Point240-243 °C

Physicochemical properties

Melting point
242 °C · 242°C
Boiling point
387.12 °C · 387.12°C (rough estimate)
Density
1.3468 · 1.3468 (rough estimate)
refractive index
1.636 · 1.6360 (estimate)
storage temp.
Sealed in dry,Room Temperature
form
powder to crystal

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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.

Hazard information

Hazards SummaryEmergency treatment: Methemoglobinemia; [HSDB] Mild eye irritant in rabbits; [RTECS]
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Toxicology

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

Safety data

tsca
TSCA listed
rtecs
DV4000000
hs_code
2904.20.4500
risk_code
20/21/22
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Pharmacology

Metabolism/Metabolites · 1 item

FOLLOWING THE ORAL OR IP ADMIN OF 4,4'-DINITROBIPHENYL TO GUINEA PIGS, 4,4'-DIACETYLBENZIDINE (4,4'-DIACETYLAMINOBIPHENYL) WAS EXCRETED IN THE URINE. THE METABOLISM OF 4,4'-DINITROBIPHENYL IN THE RAT WAS CONSIDERABLY SLOWER THAN IN THE GUINEA PIG. 3-CHLORO-4-AMINO-4'-NITROBIPHENYL & 3-CHLORO-4-ACETAMIDO-4'-NITROBIPHENYL WERE FOUND IN THE URINE OF RATS BUT NOT OF GUINEA PIGS. APPARENTLY, IN THE RAT HALOGENATION OCCURS IN A METABOLIC PATHWAY FOR THE METABOLITES OF 4,4'-DINITROBIPHENYL, 4-AMINO-4'-NITROBIPHENYL & 4-ACETAMIDO-4'-NITROBIPHENYL.

Uses & manufacturing

General Manufacturing Information1,1'-Biphenyl, 4,4'-dinitro-: INACTIVE

Applications

Usessteroid hormone precursor

Suppliers41 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

Related reactions

2 records

Linked notes

Loading…