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3-Hydroxybenzaldehyde(CAS No. 100-83-4)

3-Hydroxybenzaldehyde C7H6O2 (cas 100-83-4) Molecular Structure

100-83-4 Structure

Identification and Related Records

【Name】
3-Hydroxybenzaldehyde
【Iupac name】
3-hydroxybenzaldehyde
【CAS Registry number】
100-83-4
【Synonyms】
meta-Hydroxybenzaldehyde
Benzaldehyde, 3-hydroxy-
m-Formylphenol
3-Formylphenol
3-hydroxyBenzaldehyde
m-hydroxyBenzaldehyde
m-hydroxybenzaldehyde
Benzaldehyde, m-hydroxy-
【EINECS(EC#)】
202-892-9
【Molecular Formula】
C7H6O2 (Products with the same molecular formula)
【Molecular Weight】
122.12
【Inchi】
InChI=1/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
【InChIKey】
IAVREABSGIHHMO-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC(=C1)O)C=O
【MOL File】
100-83-4.mol

Chemical and Physical Properties

【Appearance】
Slightly brown crystalline powder.
【Density】
1.226 g/cm 3
【Melting Point】
101-105℃
【Boiling Point】
191℃ (50 mmHg)
【Vapour】
2.09E-24mmHg at 25°C
【Refractive Index】
1.533
【Flash Point】
191oC/50mm
【Water】
SOLUBLE
【Solubilities】
SOLUBLE in water
【Color/Form】
faintly yellow to light brown
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29124900
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:122.12134 [g/mol]
Molecular Formula:C7H6O2
XLogP3:1.4
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:1
Tautomer Count:3
Exact Mass:122.036779
MonoIsotopic Mass:122.036779
Topological Polar Surface Area:37.3
Heavy Atom Count:9
Formal Charge:0
Complexity:101
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【Safety】
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36-24/25
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
24/25:Avoid contact with skin and eyes
WGK Germany:3
HS Code:29124900
【Sensitive】
Air Sensitive
【Specification】

Off-White Solid
Safety Statements:26-36-24/25
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
24/25:Avoid contact with skin and eyes

Supplier Location

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