Basic information
- CAS
19241-38-4- Standard SMILES
Cc1cc(Br)ccc1N=C=S- InChIKey
YASXCQRGYJGIKD-UHFFFAOYSA-N- Molecular formula
- C8H6BrNS
- Average molar mass
- 228.11 g/mol
- Monoisotopic mass
- 226.94043229
Overview
See also: 2-Bromo-5-isothiocyanatotoluene (annotation moved to).
Names & identifiers
- Preferred name
- 4-Bromo-1-isothiocyanato-2-methylbenzene
- IUPAC
- 4-bromo-1-isothiocyanato-2-methylbenzene
- English name
- 4-Bromo-2-methylphenyl isothiocyanate
- Molecular formula
- C8H6BrNS
- Molecular weight
- 228.11
Names & synonyms
4-Bromo-1-isothiocyanato-2-methylbenzeneRefChem:51898019241-38-44-Bromo-2-methylphenyl isothiocyanate4-Bromo-2-methylphenylisothiocyanateBenzene, 4-bromo-1-isothiocyanato-2-methyl-MFCD000410874-Bromo-1-isothiocyanato-o-toluene4-bromo-1-isothiocyanato-2-methyl-benzeneEINECS 242-907-6SCHEMBL1457482DTXSID20172834
Show more names
NISTC192413844-Bromo-2-methylphenyl isothiocyateAKOS000212091SY328222DB-0447984-Bromo-1-isothiocyanato-2-methylbenzene #NS00026274H39596
Database identifiers
- CAS
19241-38-4- PubChem CID
- 87977
- DTXSID
DTXSID20172834- Nikkaji
- J242.748F
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 177
Physicochemical properties
- Melting point
- 45 °C · 45 °C
- Boiling point
- 130 °C · 130 °C
- Flash point
- 129 · 129-130°C/3mm
- Sensitive
- Moisture Sensitive
- BRN
- 2717248 · 2717248
- CAS DataBase Reference
- 19241 · 19241-38-4(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H314-H318-H331
- Precautionary statements
- 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 2811 · 2811
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- 2811
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302-H312-H314-H318-H331
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers23 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
菏泽丽泽生物科技有限公司10-15853052 15853052030 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
Related reactions
8 records
Compound notes
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