1,1'-Biphenyl,4,4'-diisocyanato-3,3'-dimethoxy

Modify Date: 2025-08-24 12:42:11

1,1'-Biphenyl,4,4'-diisocyanato-3,3'-dimethoxy Structure
1,1'-Biphenyl,4,4'-diisocyanato-3,3'-dimethoxy structure
Common Name 1,1'-Biphenyl,4,4'-diisocyanato-3,3'-dimethoxy
CAS Number 91-93-0 Molecular Weight 296.27700
Density 1.19g/cm3 Boiling Point 442.5ºC at 760 mmHg
Molecular Formula C16H12N2O4 Melting Point 112-116ºC(lit.)
MSDS N/A Flash Point 170 °F

 Names

Name 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.19g/cm3
Boiling Point 442.5ºC at 760 mmHg
Melting Point 112-116ºC(lit.)
Molecular Formula C16H12N2O4
Molecular Weight 296.27700
Flash Point 170 °F
Exact Mass 296.08000
PSA 77.32000
LogP 3.30540
Index of Refraction 1.569
InChIKey QZWKEPYTBWZJJA-UHFFFAOYSA-N
SMILES COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NQ8800000
CHEMICAL NAME :
Isocyanic acid, 3,3'-dimethoxy-4,4'-biphenylene ester
CAS REGISTRY NUMBER :
91-93-0
BEILSTEIN REFERENCE NO. :
0928196
LAST UPDATED :
199710
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C16-H12-N2-O4
MOLECULAR WEIGHT :
296.30
WISWESSER LINE NOTATION :
OCNR BO1 DR CO1 DNCO

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
180 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
565 gm/kg/78W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Blood - leukemia Skin and Appendages - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1200 gm/kg/78W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Blood - leukemia Skin and Appendages - tumors

MUTATION DATA

TYPE OF TEST :
Morphological transformation
TEST SYSTEM :
Rodent - rat Embryo
DOSE/DURATION :
81 ug/plate
REFERENCE :
JJATDK JAT, Journal of Applied Toxicology. (John Wiley & Sons Ltd., Baffins Lane, Chichester, W. Sussex PO19 1UD, UK) V.1- 1981- Volume(issue)/page/year: 1,190,1981 *** REVIEWS *** IARC Cancer Review:Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 39,279,1986 IARC Cancer Review:Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 39,279,1986 IARC Cancer Review:Group 3 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X2937 No. of Facilities: 3 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 227 (estimated)

 Safety Information

Hazard Codes T
Risk Phrases R23/24/25
Safety Phrases S26;S36;S45
RIDADR UN 2811 6.1/PG 2

 Bioassay

View more

Name: p53 small molecule agonists, cell-based qHTS assay
Source: 824
External Id: P53344
Name: p53 small molecule agonists, cell-based qHTS assay with human liver microsomes
Source: 824
Target: tumor suppressor p53 [Homo sapiens]
External Id: P53MS233
Name: p53 small molecule agonists, cell-based qHTS assay with rat liver microsomes
Source: 824
Target: tumor suppressor p53 [Homo sapiens]
External Id: P53MS898
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 Synonyms

3,3'-dimethoxy-4,4'-biphenylenediisocyanate
3,3'-Dimethoxy-biphenyl-4,4'-diyldiisocyanate
3,3'-dimethoxybiphenyl-4,4'-diisocyanate
MFCD00013847
Dianisidine diisocyanate
4,4'-diisocyanato-3,3'-dimethoxybiphenyl
3,3'-DIMETHOXYBENZIDINE-4,4'-DIISOCYANATE
3,3'-dimethoxy-biphenyl-4,4'-diyl diisocyanate
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