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95-51-2 molecular structure
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95-51-2 molecular structure
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2-chloroaniline

ChemBase ID: 89005
Molecular Formular: C6H6ClN
Molecular Mass: 127.57154
Monoisotopic Mass: 127.01887688
SMILES and InChIs

SMILES:
 Nc1c(cccc1)Cl
Canonical SMILES:
 Nc1ccccc1Cl
InChI:
 InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
InChIKey:
 AKCRQHGQIJBRMN-UHFFFAOYSA-N

Cite this record

CBID:89005 http://www.chembase.cn/molecule-89005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloroaniline
IUPAC Traditional name
2-chloroaniline
Synonyms
1-Amino-2-chlorobenzene
2-Chloroaniline 98%
2-Chloroaniline
2-Chloroaniline
2-氯苯胺
CAS Number
95-51-2
EC Number
202-426-4
MDL Number
MFCD00007656
Beilstein Number
606077
Merck Index
142118
PubChem SID
24867807
24853944
24862724
162075891
24853952
PubChem CID
7240

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 23300 external link Add to cart 31215 external link Add to cart 23310 external link Add to cart 442342 external link Add to cart
Alfa Aesar A15758 external link Add to cart
Apollo Scientific OR4444 external link Add to cart
PubChem 7240 external link
Chemik CHB79013 external link Add to cart
Bide Pharmatech BD40896
Data Source Data ID Price
Sigma Aldrich
23300 external link Add to cart Please log in.
31215 external link Add to cart Please log in.
23310 external link Add to cart Please log in.
442342 external link Add to cart Please log in.
Alfa Aesar
A15758 external link Add to cart Please log in.
Apollo Scientific
OR4444 external link Add to cart Please log in.
Chemik
CHB79013 external link Add to cart Please log in.
Bide Pharmatech
BD40896 Please log in.
Data Source Data ID
PubChem 7240 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 1  H Donor 1 
LogD (pH = 5.5) 1.7475241  LogD (pH = 7.4) 1.748354 
Log P 1.7483646  Molar Refractivity 35.5632 cm3
Polarizability 13.332434 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds 0  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
0-3 °C expand Show data source
-3°C expand Show data source
Boiling Point
207-209°C expand Show data source
208-210 °C(lit.) expand Show data source
208-210°C expand Show data source
Flash Point
208.4 °F expand Show data source
97°C(206°F) expand Show data source
98 °C expand Show data source
Density
1.213 expand Show data source
1.213 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.588 expand Show data source
1.5880 expand Show data source
n20/D 1.588 expand Show data source
n20/D 1.589 expand Show data source
Storage Warning
Toxix/Light Sensitive/Air Sensitive/Store under Argon expand Show data source
RTECS
BX0525000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2019 expand Show data source
UN2019 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 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
23/24/25-33-50/53 expand Show data source
Safety Statements
28-36/37-45-60-61 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H373-H400-H410 expand Show data source
H301-H311-H331-H373-H410 expand Show data source
GHS Precautionary statements
P261-P273-P280-P301 + P310-P311-P501 expand Show data source
P280H-P273-P302+P352-P309-P310-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
RID/ADR
UN 2019 6.1/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
technical expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
ClC6H4NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 23300 external link
Packaging
100, 500 mL in glass bottle
Sigma Aldrich - 31215 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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