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5344-82-1 molecular structure
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(2-chlorophenyl)thiourea

ChemBase ID: 85425
Molecular Formular: C7H7ClN2S
Molecular Mass: 186.66188
Monoisotopic Mass: 186.00184691
SMILES and InChIs

SMILES:
N(c1c(cccc1)Cl)C(=S)N
Canonical SMILES:
NC(=S)Nc1ccccc1Cl
InChI:
InChI=1S/C7H7ClN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey:
YZUKKTCDYSIWKJ-UHFFFAOYSA-N

Cite this record

CBID:85425 http://www.chembase.cn/molecule-85425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chlorophenyl)thiourea
IUPAC Traditional name
1-(O-chlorophenyl)-2-thiourea
Synonyms
1-(2-Chlorophenyl)-2-thiourea
N-(2-Chlorophenyl)thiourea
1-Chloro-2-thioureidobenzene
1-(Carbamothioylamino)-2-chlorobenzene
2-Chlorophenylthiourea
N-(2-Chlorophenyl)thiourea
(o-Chlorophenyl)thiourea
(2-Chlorophenyl)thiourea
邻氯苯基硫脲
2-氯苯基硫脲
CAS Number
5344-82-1
EC Number
226-291-6
MDL Number
MFCD00004934
Beilstein Number
776946
PubChem SID
162072541
PubChem CID
737139
Chemspider ID
644204
Wikipedia Title
(2-Chlorophenyl)thiourea

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.328656  H Acceptors
H Donor LogD (pH = 5.5) 2.3712637 
LogD (pH = 7.4) 2.3664916  Log P 2.371325 
Molar Refractivity 52.3934 cm3 Polarizability 19.745333 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143-146 °C(lit.) expand Show data source
143-146°C expand Show data source
143-146°C expand Show data source
144 - 146°C expand Show data source
146°C expand Show data source
Hydrophobicity(logP)
1.2 expand Show data source
Storage Warning
Very Toxic/Irritant expand Show data source
RTECS
YS7100000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
I expand Show data source
Risk Statements
28 expand Show data source
28-38-43 expand Show data source
Safety Statements
22-28-36/37/39-45 expand Show data source
28-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 expand Show data source
H300-H315-H317 expand Show data source
GHS Precautionary statements
P264-P280-P301 + P310 expand Show data source
P280F-P301+P310-P302+P350-P330-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 1 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H7ClN2S expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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