2-({[(3-Bromophenyl)carbamoyl]methyl}sulfanyl)acetic acid
Basic information
- CAS
914630-14-1- Standard SMILES
O=C(O)CSCC(=O)Nc1cccc(Br)c1- InChIKey
QTVXJTMTMLWPBV-UHFFFAOYSA-N- Molecular formula
- C10H10BrNO3S
- Average molar mass
- 304.16 g/mol
- Monoisotopic mass
- 302.95648
Names & identifiers
- Preferred name
- 2-({[(3-Bromophenyl)carbamoyl]methyl}sulfanyl)acetic acid
- IUPAC
- 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanylacetic acid
- English name
- 2-({[(3-bromophenyl)carbamoyl]methyl}sulfanyl)acetic acid
- Molecular formula
- C10H10BrNO3S
- Molecular weight
- 304.16
Names & synonyms
2-({[(3-bromophenyl)carbamoyl]methyl}sulfanyl)acetic acid914630-14-12-[2-(3-bromoanilino)-2-oxoethyl]sulfanylacetic acid2-(([(3-BROMOPHENYL)CARBAMOYL]METHYL)SULFANYL)ACETIC ACIDOprea1_845581PLB63014AKOS000158296EN300-53747D85997Z196918332-({[(3-bromophenyl)carbamoyl]methyl}sulfanyl)aceticacidAcetic acid, 2-[[2-[(3-bromophenyl)amino]-2-oxoethyl]thio]-
Database identifiers
- CAS
914630-14-1- PubChem CID
- 20119720
- EC Number
- 118-354-0
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Boiling point
- 517.1 · 517.1±45.0 °C(Predicted)
- Density
- 1.686 · 1.686±0.06 g/cm3(Predicted)
- pka
- 3 · 3+-.0.10(Predicted)
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Compound notes
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