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86-88-4 molecular structure
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(naphthalen-1-yl)thiourea

ChemBase ID: 52514
Molecular Formular: C11H10N2S
Molecular Mass: 202.2755
Monoisotopic Mass: 202.05646933
SMILES and InChIs

SMILES:
N(C(=S)N)c1cccc2ccccc12
Canonical SMILES:
NC(=S)Nc1cccc2c1cccc2
InChI:
InChI=1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14)
InChIKey:
PIVQQUNOTICCSA-UHFFFAOYSA-N

Cite this record

CBID:52514 http://www.chembase.cn/molecule-52514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(naphthalen-1-yl)thiourea
IUPAC Traditional name
α-naphthylthiourea
Synonyms
1-(1-Naphthyl)-2-thiourea
N-(1-Naphthyl)thiourea
ANTU
1-(naphthalen-1-yl)thiourea
Alpha-Naphthylthiourea
ANTU
N-(1-Naphthyl)thiourea
1-NAPHTHYLTHIOUREA
N-(1-萘基)硫脲
安妥
1-萘基硫脲
CAS Number
86-88-4
EC Number
201-706-3
MDL Number
MFCD00041824
Beilstein Number
778118
Merck Index
14722
PubChem SID
24868783
162057277
PubChem CID
736366
Chemspider ID
643492
KEGG ID
C19136
Wikipedia Title
Alpha-Naphthylthiourea

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.470604  H Acceptors
H Donor LogD (pH = 5.5) 2.756713 
LogD (pH = 7.4) 2.7532654  Log P 2.756757 
Molar Refractivity 64.0388 cm3 Polarizability 25.508314 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
185-191°C expand Show data source
186-188°C expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
YT9275000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1651 expand Show data source
UN1651 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
28-40 expand Show data source
Safety Statements
25-36/37-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
Toxic expand Show data source
GHS Hazard statements
H300-H351 expand Show data source
GHS Precautionary statements
P264-P281-P301 + P310 expand Show data source
P280H-P301+P330+P331-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1651 6.1/PG 2 expand Show data source
Purity
97% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H10N2S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216237 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 45328 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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