Basic information
- CAS
2131-59-1- Standard SMILES
S=C=Nc1cccc(Br)c1- InChIKey
ZMGMGHNOACSMQN-UHFFFAOYSA-N- Molecular formula
- C7H4BrNS
- Average molar mass
- 214.08 g/mol
- Monoisotopic mass
- 212.92478
Names & identifiers
- Preferred name
- 3-Bromophenyl Isothiocyanate
- IUPAC
- 1-bromo-3-isothiocyanatobenzene
- English name
- 3-Bromophenyl isothiocyanate
- Molecular formula
- C7H4BrNS
- Molecular weight
- 214.08
Names & synonyms
3-Bromophenyl isothiocyanate2131-59-1DTXSID30175578RefChem:499366DTXCID4098069626-323-21-Bromo-3-isothiocyanatobenzene3-BromophenylisothiocyanateBenzene, 1-bromo-3-isothiocyanato-m-Bromophenyl isothiocyanateMFCD00004803ISOTHIOCYANIC ACID, m-BROMOPHENYL ESTER
Show more names
3-Bromophenyl isothiocyate3-Bromobenzene isothiocyanate3-BromophenylIsothiocyanate>1-Bromo-3-isothiocyanatobenzene1-bromo-3-isothiocyanato-benzen3-Bromophenyl isothiocyanate,97%3-BROMOPHENYL ISOTHIOCYANATE 97%3-Bromophenyl isothiocyanate 97%
1-Bromo-3-isothiocyanato-benzenem-BromphenylisothiocyanatSCHEMBL1020537ZMGMGHNOACSMQN-UHFFFAOYSA-1-Bromo-3-isothiocyanatobenzene #3-Bromophenyl isothiocyanate, 97%CAA13159SBB094911
Database identifiers
- CAS
2131-59-1- PubChem CID
- 16481
- DTXSID
DTXSID30175578- EC Number
- 626-323-2
- Nikkaji
- J41.141H
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 154
Experimental & physicochemical properties
LogP4.12
Physicochemical properties
- Melting point
- 26 °C · 26 °C
- Boiling point
- 256 °C · 256 °C
- Density
- 1.5 · 1.50
- refractive index
- 1.685 · 1.685
- Flash point
- 110 °C · >110°C
- form
- powder to crystal
- color
- White to Almost white
- Water Solubility
- 24.41 mg/L · 24.41mg/L(25 ºC)
- Sensitive
- Moisture Sensitive
- BRN
- 2081173 · 2081173
- InChI
- 1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
- InChIKey
- ZMGMGHNOACSMQN-UHFFFAOYSA-N
- SMILES
- Brc1cccc(c1)N=C=S
- CAS DataBase Reference
- 2131 · 2131-59-1(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 45 reports by companies from 5 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
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- NX8350000
- ridadr
- 2810
- hs_code
- 29309099
- Toxicity
- mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01285,
- risk_code
- 36/37/38-20/21/22-42
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn,C
- safety_code
- 36/37/39-26-45-36/37-22
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses3-Bromophenyl isothiocyanate has been used in the synthesis of:(S)-N-[3-{N-(3-bromophenyl)-4-(3-fluorophenyl)piperazine]-1-carbothioamido}-2-oxooxazolidin-5-yl)methyl]acetamide(S)-N-[3-{N-(3-bromophenyl)-4-(3-fluorophenyl)piperazine]-1-carboxyamido}-2-oxooxazolidin-5-yl)methyl]acetamide(S)-N-[3-{N-(2-bromophenyl)-4-(3-fluorophenyl)piperazine]-1-carboxyamido}-2-oxooxazolidin-5-yl)methyl]acetamide
Suppliers65 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
Aladdin Scientific[email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司
Related reactions
5 records
Compound notes
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