1-chloronaphthalene

• ChemBase ID: 89795
• Molecular Formular: C10H7Cl
• Molecular Mass: 162.61558
• Monoisotopic Mass: 162.0236279
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 90-13-1
• EC Number: 201-967-3
• MDL Number: MFCD00003874
• Beilstein Number: 970836
• Merck Index: 142149
• PubChem SID: 162076651; 24855302; 24851177
• PubChem CID: 7003
• CHEMBL: 195338
• Chemspider ID: 6737
• Unique Ingredient Identifier: K4OIF2EC56
• Wikipedia Title: 1-Chloronaphthalene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5667672
• LogD (pH = 7.4): 3.5667672
• Log P: 3.5667672
• Molar Refractivity: 47.313 cm^3
• Polarizability: 19.775124 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow liquid
• Melting Point: -2.5°C; -20 °C(lit.); ca -8°C; ca -8°C
• Boiling Point: 111-113 °C/5 mmHg(lit.); 117-120°C/12mm; 259.3°C; 259°C
• Flash Point: 121 °C; 121°C; 121°C(249°F); 249.8 °F
• Density: 1.192 g/mL at 20 °C; 1.194; 1.194 g/ml; 1.194 g/mL at 25 °C(lit.)
• Refractive Index: 1.632; 1.6330; n20/D 1.632(lit.); n20/D 1.633

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: QJ2100000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26-36; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H302-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: ≥85% (GC); 95+%; 98%; 99%; tech. 85%, remainder 2-chloronaphthalene
• Grade: technical; technical grade
• Impurities: ~10% 2-chloronaphthalene
• Empirical Formula (Hill Notation): C10H7Cl

DETAILS

Sigma Aldrich - 185752

Other Notes
remainder 2-chloronaphthalene
Packaging
100, 500 g in glass bottle