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90-13-1 molecular structure
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1-chloronaphthalene

ChemBase ID: 89795
Molecular Formular: C10H7Cl
Molecular Mass: 162.61558
Monoisotopic Mass: 162.0236279
SMILES and InChIs

SMILES:
Clc1cccc2ccccc12
Canonical SMILES:
Clc1cccc2c1cccc2
InChI:
InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKey:
JTPNRXUCIXHOKM-UHFFFAOYSA-N

Cite this record

CBID:89795 http://www.chembase.cn/molecule-89795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloronaphthalene
IUPAC Traditional name
1-chloronaphthalene
Synonyms
1-Chloronaphthalene
α-CHLORONAPHTHALENE
1-Chloronaphthalene
1-Chloro naphthalene
1-Chloronaphthalene tech
1-氯萘
CAS Number
90-13-1
EC Number
201-967-3
MDL Number
MFCD00003874
Beilstein Number
970836
Merck Index
142149
PubChem SID
162076651
24851177
24855302
PubChem CID
7003
CHEMBL
195338
Chemspider ID
6737
Unique Ingredient Identifier
K4OIF2EC56
Wikipedia Title
1-Chloronaphthalene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5667672  LogD (pH = 7.4) 3.5667672 
Log P 3.5667672  Molar Refractivity 47.313 cm3
Polarizability 19.775124 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
light yellow liquid expand Show data source
Melting Point
-2.5°C expand Show data source
-20 °C(lit.) expand Show data source
ca -8°C expand Show data source
ca -8°C expand Show data source
Boiling Point
111-113 °C/5 mmHg(lit.) expand Show data source
117-120°C/12mm expand Show data source
259.3°C expand Show data source
259°C expand Show data source
Flash Point
121 °C expand Show data source
121°C expand Show data source
121°C(249°F) expand Show data source
249.8 °F expand Show data source
Density
1.192 g/mL at 20 °C expand Show data source
1.194 expand Show data source
1.194 g/ml expand Show data source
1.194 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.632 expand Show data source
1.6330 expand Show data source
n20/D 1.632(lit.) expand Show data source
n20/D 1.633 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
RTECS
QJ2100000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
R:22 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H302-H315-H319-H335-H400 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Gene Information
human ... CYP1A2(1544) expand Show data source
Purity
≥85% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
tech. 85%, remainder 2-chloronaphthalene expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
~10% 2-chloronaphthalene expand Show data source
Empirical Formula (Hill Notation)
C10H7Cl expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 185752 external link
Other Notes
remainder 2-chloronaphthalene
Packaging
100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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