CAS 104-87-0 P-Tolualdehyde - Materials / Alfa Chemistry

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P-Tolualdehyde

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Catalog Number

ACM104870

Product Name

P-Tolualdehyde

Structure

CAS

104-87-0

Category

Liquid Crystal (LC) Building Blocks

Synonyms

4-Methylbenzaldehyde

Description

Liquid;Liquid;Liquid

IUPAC Name

4-methylbenzaldehyde

Molecular Weight

120.15

Molecular Formula

C8H8O

Canonical SMILES

CC1=CC=C(C=O)C=C1

InChI

InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3

InChI Key

FXLOVSHXALFLKQ-UHFFFAOYSA-N

Boiling Point

82-85 °C at 11 mmHg

Melting Point

-6°C

Flash Point

80°C

Purity

>98.0%(GC)

Density

1.015

Solubility

0.02 M;2.27 mg/mL at 25 °C;Miscible with ethanol, ethyl ether, acetone; very soluble in chloroform;In water, 2.27X10+3 mg/L at 25 °C;2.27 mg/mL at 25 °C

Appearance

Clear to pale yellow liquid

Storage

Store under inert gas

Color/Form

COLORLESS LIQUID

Complexity

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

EC Number

203-246-9

Exact Mass

120.0575

Formal Charge

Hazard Statements

H302 + H312 : Harmful if swallowed or in contact with skin.H315 : Causes skin irritation.H319 : Causes serious eye irritation.H227 : Combustible liquid.

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

Isotope Atom Count

Log P

log Kow = 2.26 (est)

MDL Number

MFCD00006954

MeSH Entry Terms

4-methylbenzaldehyde;4-tolualdehyde;p-tolualdehyde

Monoisotopic Mass

120.0575

NSC Number

2224

Odor

Floral odor

Other Experimental

Liquid Molar Volume = 0.119047 cu m/kmol;BP: 106 °C at 10 mm Hg;Henry's Law constant = 1.74X10-5 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 1./87X10-11 cu cm/molec-sec at 25 °C (est)

Packaging

1 kg

Precautionary Statements

P501 : Dispose of contents/ container to an approved waste disposal plant.P270 : Do not eat, drink or smoke when using this product.P210 : Keep away from heat/sparks/open flames/hot surfaces. No smoking.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P370 + P378 : In case of fire: Use dry sand, dry chemical or alcohol-resistant foam to extinguish.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.P301 + P312 + P330 : IF SWALLOWED: Call a POISON CENTER/doctor if you feel unwell. Rinse mouth.P302 + P352 + P312 : IF ON SKIN: Wash with plenty of water.Call a POISON CENTER/doctor if you feel unwell.P403 + P235 : Store in a well-ventilated place. Keep cool.

Refractive Index

1.542-1.548

Rotatable Bond Count

Signal Word

Warning

Specific Gravity

1.02

Stability

Stable under normal temperatures and pressures.

Storage Conditions

Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Topological Polar Surface Area

17.1 Å²

UNII

GAX22QZ28Q

Vapor Pressure

0.25 mmHg;2.5X10-1 mm Hg at 25 °C

XLogP3

2.1

MSDS

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COA

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