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3084-25-1

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Basic Information
CAS No.: 3084-25-1
Name: DIMETHYLOLTHIOUREA
Article Data: 5
Molecular Structure:
Molecular Structure of 3084-25-1 (DIMETHYLOLTHIOUREA)
Formula: C3H8 N2 O2 S
Molecular Weight: 136.175
Synonyms: Urea,1,3-bis(hydroxymethyl)-2-thio- (6CI,7CI,8CI); 1,3-Bis(hydroxymethyl)thiourea;Bis(hydroxymethyl)thiourea; Dimethylolthiourea;N,N'-Bis(hydroxymethyl)thiourea; N,N'-Dimethylolthiourea
Density: 1.423g/cm3
Melting Point: 91-92 °C
Boiling Point: 286.2°Cat760mmHg
Flash Point: 126.9°C
Safety: Moderately toxic by intraperitoneal route. When heated to decomposition it emits very toxic fumes of NOx and SOx.
PSA: 96.61000
LogP: -0.86810
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Chemistry

Molecule structure of Dimethylol thiourea (CAS NO.3084-25-1):

IUPAC Name: 1,3-Bis(hydroxymethyl)thiourea 
Molecular Weight: 136.17282 g/mol
Molecular Formula: C3H8N2O2S 
Density: 1.423 g/cm3 
Boiling Point: 286.2 °C at 760 mmHg 
Flash Point: 126.9 °C
Index of Refraction: 1.617
Molar Refractivity: 33.49 cm3
Molar Volume: 95.6 cm3
Polarizability: 13.27×10-24 cm3
Surface Tension: 81.4 dyne/cm 
Enthalpy of Vaporization: 60.96 kJ/mol
Vapour Pressure: 0.000303 mmHg at 25 °C
XLogP3: -1.3
H-Bond Donor: 4
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Tautomer Count: 2
Exact Mass: 136.030648
MonoIsotopic Mass: 136.030648
Topological Polar Surface Area: 64.5
Heavy Atom Count: 8
Complexity: 69.7
Canonical SMILES: C(NC(=S)NCO)O
InChI: InChI=1S/C3H8N2O2S/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)
InChIKey: ORGWCTHQVYSUNL-UHFFFAOYSA-N
EINECS of Dimethylol thiourea (CAS NO.3084-25-1): 221-389-5

Toxicity Data With Reference

1.    

ipr-mus LD50:1000 mg/kg

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 .

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Moderately toxic by intraperitoneal route. When heated to decomposition it emits very toxic fumes of NOx and SOx.

Specification

 Dimethylol thiourea (CAS NO.3084-25-1) is also named as 4-03-00-00353 (Beilstein Handbook Reference) ; BRN 1721941 ; Dimethylolthiourea ; N,N'-Bis(hydroxymethyl)thiourea ; USAF B-74 ; 1,3-(Bis(hydroxymethyl))thiourea ; Thiourea, N,N'-bis(hydroxymethyl)- ; Urea, 1,3-bis(hydroxymethyl)-2-thio- .