Basic information
- CAS
71672-88-3- Standard SMILES
Cc1cc(N=C=S)ccc1Br- InChIKey
RXWYFLRAEYPAIV-UHFFFAOYSA-N- Molecular formula
- C8H6BrNS
- Average molar mass
- 228.11 g/mol
- Monoisotopic mass
- 226.94043
Overview
See also: 2-Bromo-5-isothiocyanatotoluene (annotation moved to).
Names & identifiers
- Preferred name
- 1-Bromo-4-isothiocyanato-2-methylbenzene
- IUPAC
- 1-bromo-4-isothiocyanato-2-methylbenzene
- English name
- 4-Bromo-3-methylphenyl isothiocyanate
- Molecular formula
- C8H6BrNS
- Molecular weight
- 228.11
Names & synonyms
1-Bromo-4-isothiocyanato-2-methylbenzeneRefChem:43065271672-88-34-Bromo-3-methylphenyl isothiocyanate1-Bromo-4-isothiocyanato-o-toluene4-Bromo-3-methylphenylisothiocyanateMFCD00046804EINECS 275-823-3Benzene, 1-bromo-4-isothiocyanato-2-methyl-SCHEMBL2886976DTXSID70221907RXWYFLRAEYPAIV-UHFFFAOYSA-N
Show more names
2-bromo-5-isothiocyanatotoluene4-Bromo-3-methylphenyl isothiocyate
AKOS000212452SY3285411-bromo-4-isothiocyanato-2-methyl-benzeneDB-0555591-Bromo-4-isothiocyanato-2-methylbenzene #NS00037269F008750
Database identifiers
- CAS
71672-88-3- PubChem CID
- 522425
- DTXSID
DTXSID70221907- Nikkaji
- J299.026A
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
- Density
- 1 · 1,53 g/cm3
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H302-H332-H335-H319-H312
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 2811 · 2811
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
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H302-H332-H335-H319-H312
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers8 total
武汉凯威斯科技有限公司86-027-67849912 · [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]
广东翁江化学试剂有限公司0751-2815688 13927872512 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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