CAS 1985-12-2 4-Bromophenyl isothiocyanate (HCID 16133)

Names & identifiers

Preferred name: 4-Bromophenyl isothiocyanate
IUPAC: 1-bromo-4-isothiocyanatobenzene
English name: 4-BROMOPHENYL ISOTHIOCYANATE
Molecular formula: C7H4BrNS
Molecular weight: 214.08

Names & synonyms

4-Bromophenyl isothiocyanate1985-12-2Benzene, 1-bromo-4-isothiocyanato-4-BromophenylisothiocyanateTrichofytocidRIT5DF1B5G4-bromophenyl-isothiocyanateDTXSID30173594RefChem:520541DTXCID80960851-Bromo-4-isothiocyanatobenzenep-Bromophenyl isothiocyanate

Show more names

Phenylisothiocyanate, 4-bromo4-BromophenylIsothiocyanate>4-Bromophenyl isothiocyate, 98%4-Bromophenyl isothiocyanate,98%4-Bromophenyl isothiocyanate-97%

Bromobenzene-4-isothiocyanateISOTHIOCYANIC ACID, p-BROMOPHENYL ESTERMFCD000048081-bromo-4-isothiocyanato-benzeneNSC-72012Isothiocyanic Acid 4-Bromophenyl EsterNSC 72012TRICHOPHYTOCID

Database identifiers

CAS: 1985-12-2
PubChem CID: 16133
DTXSID: DTXSID30173594
UNII: RIT5DF1B5G
EC Number: 628-470-8
Nikkaji: J41.140J

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 146

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: 56 · 56-58 °C (lit.)
Boiling point: 144 · 144-145 °C (5 mmHg)
Density: 1.7158 · 1.7158 (rough estimate)
refractive index: 1.607 · 1.6070 (estimate)
Flash point: 110 °C · >110°C
storage temp.: Refrigerator (+4°C)
form: powder to crystal
color: White to Orange to Green
Water Solubility: 11.56 mg/L · 11.56mg/L(25 ºC)
Sensitive: Moisture Sensitive
BRN: 878549 · 878549
InChI: 1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: XQACWEBGSZBLRG-UHFFFAOYSA-N
SMILES: Brc1ccc(cc1)N=C=S
CAS DataBase Reference: 1985 · 1985-12-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 5 DF1B5G · RIT5DF1B5G
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08,GHS05,GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H318-H331-H302+H312+H332-H315-H319-H334-H335
Precautionary statements: 303 · P303+P361+P353-P309-P310-P261-P280-P305+P351+P338-P342+P311
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,Xi,C
Risk Statements: 20 · 20/21/22-36/37/38-42
Safety Statements: 22 · 22-26-36/37-45
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
RTECS: 8400000 · NX8400000
F: 10 · 10-21
Hazard Note: Harmful/Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Safety data

F: 10-21
PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
rtecs: NX8400000
ridadr: 2811
hs_code: 29309090
risk_code: 20/21/22-36/37/38-42
Signal word: Danger
Symbol(GHS): GHS07,GHS08,GHS05,GHS06
hazard_code: Xn,Xi,C
hazard_note: Harmful/Irritant
safety_code: 22-26-36/37-45
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H302-H312-H314-H318-H331-H302+H312+H332-H315-H319-H334-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P303+P361+P353-P309-P310-P261-P280-P305+P351+P338-P342+P311

Chemistry & industry

Applications

Uses4-Bromophenyl isothiocyanate was used in the synthesis of 1-(4-bromophenyl)-3-ethyl-(1,2-dideoxy-D-glycero-α-D-galacto-heptofurano)[2,1-d]imidazolidine-2-thione.