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o-Toluic acid(CAS No. 118-90-1)

o-Toluic acid C8H8O2 (cas 118-90-1) Molecular Structure

118-90-1 Structure

Identification and Related Records

【Name】
o-Toluic acid
【CAS Registry number】
118-90-1
【Synonyms】
2-Methylbenzoic Acid/o-Toluic acid
ortho-toluic acid
2-Methylbenzoic acid
【EINECS(EC#)】
204-284-9
【Molecular Formula】
C8H8O2 (Products with the same molecular formula)
【Molecular Weight】
136.15
【Inchi】
InChI=1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
【InChIKey】
ZWLPBLYKEWSWPD-UHFFFAOYSA-N
【Canonical SMILES】
CC1=CC=CC=C1C(=O)O
【MOL File】
118-90-1.mol

Chemical and Physical Properties

【Appearance】
Pale yellow crystals or off-white flaky solid.
【Density】
1.062
【Melting Point】
103-105℃
【Boiling Point】
258-259℃
【Vapour】
0.00603mmHg at 25°C
【Refractive Index】
1.512
【Flash Point】
148℃
【Water】
【Solubilities】
<0.1 g/100 mL at 19 oC
【Stability】
Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
【HS Code】
29163900
【Storage temp】
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.
【Computed Properties】
Molecular Weight:136.14792 [g/mol]
Molecular Formula:C8H8O2
XLogP3:2.5
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:136.05243
MonoIsotopic Mass:136.05243
Topological Polar Surface Area:37.3
Heavy Atom Count:10
Formal Charge:0
Complexity:131
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:2
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R22
【Safety Statements 】
S22
【Safety】

Safety Information of o-Toluic acid (CAS NO.118-90-1):
Hazard Codes:?HarmfulXn,IrritantXi
Risk Statements: 36/37/38-22?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R22:Harmful if swallowed.
Safety Statements: 26-36-22?
S22:Do not breathe dust.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS: XU1400000
Poison by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.

【PackingGroup 】
Z01
【Transport】
无资料?
【Specification】

?o-Toluic acid (CAS NO.118-90-1), its Synonyms are 2-Methylbenzoic acid ; Orthotoluic acid ; Toluic acid ; o-Methylbenzoic acid ; o-Toluylic acid ; Benzoic acid, 2-methyl- .

【Report】

Reported in EPA TSCA Inventory.

Supplier Location

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