Benzene,1,3-diisothiocyanato-

Modify Date: 2025-08-25 09:23:56

Benzene,1,3-diisothiocyanato- Structure
Benzene,1,3-diisothiocyanato- structure
 Common Name Benzene,1,3-diisothiocyanato-
CAS Number 3125-77-7 Molecular Weight 192.26100
Density 1.2g/cm3 Boiling Point 358.8ºC at 760mmHg
Molecular Formula C8H4N2S2 Melting Point 56ºC (dec.)(lit.)
MSDS Chinese USA Flash Point 180.8ºC
Symbol GHS07 GHS08
GHS07, GHS08		 Signal Word Danger

 Names

Name 1,3-diisothiocyanatobenzene
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.2g/cm3
Boiling Point 358.8ºC at 760mmHg
Melting Point 56ºC (dec.)(lit.)
Molecular Formula C8H4N2S2
Molecular Weight 192.26100
Flash Point 180.8ºC
Exact Mass 191.98200
PSA 88.90000
LogP 3.15520
Index of Refraction 1.6000 (estimate)
InChIKey BOLANQNHTGVOMY-UHFFFAOYSA-N
SMILES S=C=Nc1cccc(N=C=S)c1
Storage condition 2-8°C

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NX9160000
CHEMICAL NAME :
Isothiocyanic acid, m-phenylene ester
CAS REGISTRY NUMBER :
3125-77-7
BEILSTEIN REFERENCE NO. :
2090352
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C8-H4-N2-S2
MOLECULAR WEIGHT :
192.26
WISWESSER LINE NOTATION :
SCNR CNCS

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 :
56 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#02764

 Safety Information

Symbol GHS07 GHS08
GHS07, GHS08
Signal Word Danger
Hazard Statements H302-H315-H319-H334-H335
Precautionary Statements P261-P305 + P351 + P338-P342 + P311
Personal Protective Equipment dust mask type N95 (US);Eyeshields;Faceshields;Gloves
Hazard Codes Xn: Harmful;
Risk Phrases 22-36/37/38-42
Safety Phrases 22-26-36/37
RIDADR UN3335 9
WGK Germany 3
RTECS NX9160000
HS Code 2930909090

 Synthetic Route

Thiophosgene structure

Thiophosgene

CAS#:463-71-8

m-Phenylenediamine structure

m-Phenylenediamine

CAS#:108-45-2

~82%

Benzene,1,3-diisothiocyanato- Structure

Benzene,1,3-dii...

CAS#:3125-77-7

Literature: Journal of Medicinal Chemistry, , vol. 32, # 5 p. 1043 - 1051
methyl N-[3-(methylsulfanylcarbothioylamino)phenyl]carbamodithioate structure

methyl N-[3-(me...

CAS#:19972-68-0

~84%

Benzene,1,3-diisothiocyanato- Structure

Benzene,1,3-dii...

CAS#:3125-77-7

Literature: Bulletin des Societes Chimiques Belges, , vol. 98, # 4 p. 289 - 290
m-Phenylenediamine structure

m-Phenylenediamine

CAS#:108-45-2

1,1'-Carbonothioyldi(2(1H)-pyridinone) structure

1,1'-Carbonothi...

CAS#:102368-13-8

~87%

Benzene,1,3-diisothiocyanato- Structure

Benzene,1,3-dii...

CAS#:3125-77-7

Literature: European Journal of Organic Chemistry, , # 22 p. 3787 - 3792
Carbon disulphide structure

Carbon disulphide

CAS#:75-15-0

m-Phenylenediamine structure

m-Phenylenediamine

CAS#:108-45-2

~%

Benzene,1,3-diisothiocyanato- Structure

Benzene,1,3-dii...

CAS#:3125-77-7

Literature: DE700436 , ; DRP/DRBP Org.Chem.
1,3-PHENYLENE DIISOCYANATE structure

1,3-PHENYLENE D...

CAS#:123-61-5

~%

Benzene,1,3-diisothiocyanato- Structure

Benzene,1,3-dii...

CAS#:3125-77-7

Literature: US2681358 , ;
Thiophosgene structure

Thiophosgene

CAS#:463-71-8

Benzene-1,3-diamine dihydrochloride structure

Benzene-1,3-dia...

CAS#:541-69-5

~%

Benzene,1,3-diisothiocyanato- Structure

Benzene,1,3-dii...

CAS#:3125-77-7

Literature: Angewandte Chemie, , vol. 59, p. 261 Chem.Abstr., , p. 6160
Thiophosgene structure

Thiophosgene

CAS#:463-71-8

Chloroform structure

Chloroform

CAS#:67-66-3

m-Phenylenediamine structure

m-Phenylenediamine

CAS#:108-45-2

~%

Benzene,1,3-diisothiocyanato- Structure

Benzene,1,3-dii...

CAS#:3125-77-7

Literature: Chemische Berichte, , vol. 20, p. 231

 Customs

HS Code 2930909090
Summary 2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

 Synonyms

WLN: SCNR CNCS
m-Phenylendisenfoel
1.3-Diisothiocyanato-benzol
MFCD01716878
1,3-Phenylene diisothiocyanate
Benzene,1,3-diisothiocyanato
m-Phenylenediisothiocyanate
m-Phenylendiisothiocyanat
ISOTHIOCYANIC ACID,m-PHENYLENE ESTER
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