CAS 90556-79-9 1-(3-Methoxybenzyl)-2-thiourea (HCID 2759541)

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Basic information

CAS: 90556-79-9
Standard SMILES: COc1cccc(CNC(N)=S)c1
InChIKey: ILWUGLNFERKSOU-UHFFFAOYSA-N
Molecular formula: C9H12N2OS
Average molar mass: 196.27 g/mol
Monoisotopic mass: 196.067034

Names & identifiers

Preferred name: 1-(3-Methoxybenzyl)-2-thiourea
IUPAC: (3-methoxyphenyl)methylthiourea
English name: 1-(3-METHOXYBENZYL)-2-THIOUREA
Molecular formula: C9H12N2OS
Molecular weight: 196.27

Names & synonyms

1-(3-Methoxybenzyl)-2-thiourea90556-79-9DTXSID70374826RefChem:224464DTXCID50325856(3-methoxyphenyl)methylthiourea1-(3-Methoxybenzyl)thioureaMFCD000604643-methoxybenzyl thioureaSCHEMBL3817647[(3-methoxyphenyl)methyl]thioureaILWUGLNFERKSOU-UHFFFAOYSA-N

Show more names

Thiourea, N-[(3-methoxyphenyl)methyl]-

N-[(3-Methoxyphenyl)methyl]thioureaAKOS010258131WS-02535DB-018520ST51041916D85856F018783amino{[(3-methoxyphenyl)methyl]amino}methane-1-thione

Database identifiers

CAS: 90556-79-9
PubChem CID: 2759541
DTXSID: DTXSID70374826
EC Number: 674-159-5

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 79.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 175

Physicochemical properties

Melting point: 91 · 91-93°C
Boiling point: 343.997 · 343.997±44.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.199 · 1.199±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 14.256 · 14.256±0.70(predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)

Safety data

risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P