1,1'-Biphenyl, 3-nitro-

HCID 16450

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2113-58-8
Standard SMILES: O=[N+]([O-])c1cccc(-c2ccccc2)c1
InChIKey: FYRPEHRWMVMHQM-UHFFFAOYSA-N
Molecular formula: C12H9NO2
Average molar mass: 199.2 g/mol
Monoisotopic mass: 199.06332853

Names & identifiers

Preferred name: 1,1'-Biphenyl, 3-nitro-
IUPAC: 1-nitro-3-phenylbenzene
English name: 3-Nitrobiphenyl
Molecular formula: C12H9NO2
Molecular weight: 199.21

Names & synonyms

3-Nitrobiphenyl2113-58-83-Nitro-1,1'-biphenyl1,1'-Biphenyl, 3-nitro-Biphenyl, 3-nitro-M-NITROBIPHENYLEINECS 218-305-4NSC 408697BRN 1872195DTXSID00175363RefChem:409186DTXCID7097854

Show more names

3-Nitobiphenyl3-nitro-biphenyMETA-NITROBIPHENYL3-Nitrodiphenyl>TIMTEC-BB SBB007888

1,1'-Biphenyl, 3-nitro-(9CI)218-305-43-Nitrodiphenyl1-nitro-3-phenylbenzenem-NitrodiphenylMFCD000072453-nitro biphenyl3'-Nitrobiphenyl

Database identifiers

CAS: 2113-58-8
PubChem CID: 16450
DTXSID: DTXSID00175363
UNII: 7UA7CEP6GJ
EC Number: 218-305-4
Nikkaji: J45.866J

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 218

Experimental & physicochemical properties

LogP3.69

Physicochemical properties

Melting point: 58 · 58-60 °C(lit.)
Boiling point: 227 °C · 227 °C (35 mmHg)
Density: 1.1919 · 1.1919 (rough estimate)
refractive index: 1.588 · 1.5880 (estimate)
Flash point: 227 °C/35mm · 227°C/35mm
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: powder to crystal
color: White to Orange to Green
BRN: 1872195 · 1872195
Henry's Law Constant: 9.9 · 9.9×100 mol/(m3Pa) at 25℃, Parnis et al. (2015)
CAS DataBase Reference: 2113 · 2113-58-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 7 UA7CEP6GJ · 7UA7CEP6GJ
Symbol(GHS): 7 · GHS07,GHS06,GHS08
Signal word: Warning
Hazard statements: 301 · H301-H311-H332-H341-H302+H312+H332
Precautionary statements: 201 · P201-P261-P301+P310a-P405-P501a-P280
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36
WGK Germany: 3 · 3
RTECS: 5570000 · DV5570000
HS Code: 29042000 · 29042000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
rtecs: DV5570000
hs_code: 29042000
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07,GHS06,GHS08
hazard_code: Xn
safety_code: 36
Hazard statements: H301-H311-H332-H341-H302+H312+H332
Precautionary statements: P201-P261-P301+P310a-P405-P501a-P280

Chemistry & industry

Applications · 1 item

Uses3-Nitrobiphenyl is a nitrated benzene metabolite found in the bone marrow of B6C3F1 mice treated with benzene. 3-Nitrobiphenyl displays toxic effect on Tetrahymena pyriformis, Porphyromonas gingivalis, Selenomonas artemidis, and Streptococcus sobrinus.