N-(3,4-Dichlorophenyl)thiourea

HCID 710776

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Basic information

CAS: 19250-09-0
Standard SMILES: NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIKey: CCNCITSJXCSXJY-UHFFFAOYSA-N
Molecular formula: C7H6Cl2N2S
Average molar mass: 221.11 g/mol
Monoisotopic mass: 219.96287455

Overview

structure given in first source; used for studying the urea-facilitated transport system in the frog

Names & identifiers

Preferred name: N-(3,4-Dichlorophenyl)thiourea
IUPAC: (3,4-dichlorophenyl)thiourea
English name: 1-(3,4-DICHLOROPHENYL)-2-THIOUREA
Molecular formula: C7H6Cl2N2S
Molecular weight: 221.11

Names & synonyms

19250-09-01-(3,4-Dichlorophenyl)-2-thioureaN-(3,4-Dichlorophenyl)thioureaDTXSID90172846DCPTURefChem:422774DTXCID5095337242-919-11-(3,4-dichlorophenyl)thiourea(3,4-Dichlorophenyl)thiourea3,4-dichlorophenylthioureathiourea, N-(3,4-dichlorophenyl)-

Show more names

TIMTEC-BB SBB0033463,4-DICHLOROPHENYLTHIOUREA 98+%N-(3,4-Dichlorophenyl)thiourea, 98+%1-(3,4-Dichlorophenyl)-2-thiourea,97%1-(3,4-DICHLOROPHENYL)-2-THIOUREA, TECH.

MFCD00004935SCHEMBL526255MLS000861835BBL023130STL362909SMR000460619CS-0306667EN300-28841

Database identifiers

CAS: 19250-09-0
PubChem CID: 710776
DTXSID: DTXSID90172846
ChEMBL: CHEMBL1425001
EC Number: 242-919-1
Nikkaji: J30.228G

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 70.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 177

Experimental & physicochemical properties

Solubility>33.2 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 197 · 197-199 °C(lit.)
Boiling point: 327.7 · 327.7±52.0 °C(Predicted)
Density: 1.563 · 1.563
storage temp.: 2 · 2-8°C, protect from light
pka: 11.89 · 11.89±0.70(Predicted)
Appearance: White to off-white Solid
BRN: 2102334 · 2102334
CAS DataBase Reference: 19250 · 19250-09-0(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 280 f-P309-P310 · P280f-P309-P310
Hazard Codes: T+
Risk Statements: 36 · 36/37/38-28-25
Safety Statements: 45 · 45-36/37/39-28-26-22-1-36
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29309090 · 29309090
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (80%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Safety data

wgk: 3
ridadr: 2811
hs_code: 29309090
risk_code: 36/37/38-28-25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T+
safety_code: 45-36/37/39-28-26-22-1-36
hazard_class: 6.1
packing_group: III
Hazard statements: H301
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280f-P309-P310