Acetic acid, 2-((aminoiminomethyl)thio)-
Basic information
- CAS
7404-50-4- Standard SMILES
N=C(N)SCC(=O)O- InChIKey
BWUNQEXPLIAUOU-UHFFFAOYSA-N- Molecular formula
- C3H6N2O2S
- Average molar mass
- 134.16 g/mol
- Monoisotopic mass
- 134.01499861
Names & identifiers
- Preferred name
- Acetic acid, 2-((aminoiminomethyl)thio)-
- IUPAC
- 2-carbamimidoylsulfanylacetic acid
- English name
- (Amidinothio)acetic acid
- Molecular formula
- C3H6N2O2S
- Molecular weight
- 134.16
Names & synonyms
7404-50-4Acetic acid, [(aminoiminomethyl)thio]-Acetic acid, (amidinothio)-Acetic acid, 2-((aminoiminomethyl)thio)-((Aminoiminomethyl)thio)acetic acidEINECS 231-010-5NSC 403734Acetic acid, ((aminoiminomethyl)thio)-DTXSID10864054[(aminoiminomethyl)thio]acetic acid2-[(Aminoiminomethyl)thio]acetic acid2-((Aminoiminomethyl)thio)acetic acid
Show more names
(AMIDINOTHIO)ACETIC ACID PURUM7404-50-4 (AMIDINOTHIO)ACETIC ACID
Acetic acid, 2-[(aminoiminomethyl)thio]-RefChem:552074DTXCID20812607231-010-52-(carbamimidoylsulfanyl)acetic acid2-(carbamimidoylthio)acetic acid2-carbamimidoylsulfanylacetic acidS-(Carboxymethyl)isothiourea
Database identifiers
- CAS
7404-50-4- PubChem CID
- 81899
- DTXSID
DTXSID10864054- ChEMBL
CHEMBL1191027- UNII
- WSP2S278RF
- EC Number
- 231-010-5
- Nikkaji
- J278.812H
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 114
Physicochemical properties
- Melting point
- 234 °C · ~234 °C (dec.)
- Boiling point
- 307.9 · 307.9±44.0 °C(Predicted)
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- pka
- 2.82 · 2.82±0.10(Predicted)
- FDA UNII
- 2 S278RF · WSP2S278RF
- EPA Substance Registry System
- Acetic acid, [(aminoiminomethyl)thio]- (7404-50-4)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H302-H315-H335
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-37/38-41
- Safety Statements
- 26 · 26-39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Acetic acid, [(aminoiminomethyl)thio]-
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 22-37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- hazard_code
- Xn
- safety_code
- 26-39
- Hazard statements
- H318-H302-H315-H335
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-[(aminoiminomethyl)thio]-: ACTIVE
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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