3-chloro-4-methoxyaniline

• ChemBase ID: 20041
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1(cc(N)ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N
• InChI: InChI=1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
• InChIKey: XQVCBOLNTSUFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methoxyaniline
• IUPAC Traditional name: 3-chloro-4-methoxyaniline
• Synonyms: 3-Chloro-4-methoxyaniline; 3-Chloro-p-anisidine; 3-Chloro-4-methoxyaniline; 4-Amino-2-chloroanisole; 3-氯对茴香胺; 3-氯-4-甲氧基苯胺

Database IDs

• CAS Number: 5345-54-0
• EC Number: 226-298-4
• MDL Number: MFCD00007771
• Beilstein Number: 879162
• PubChem SID: 24862778; 160983348; 24853697
• PubChem CID: 21441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5667607
• LogD (pH = 7.4): 1.5903835
• Log P: 1.5906932
• Molar Refractivity: 42.0264 cm^3
• Polarizability: 15.883634 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-55; 50-55 °C(lit.); 50-55°C
• Flash Point: 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Light Sensitive/Keep Cold
• RTECS: BZ6260000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2233
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 22-24/25
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2233 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Grade: PESTANAL®, analytical standard
• Linear Formula: ClC6H3(OCH3)NH2

DETAILS

Sigma Aldrich - 228605

Packaging
50 g in glass bottle

Sigma Aldrich - 36762

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH