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4-Methyl-3-nitrobenzoic acid 97%

CAT: 0286-M22930-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:0286-M22930-01Size:100 g
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CAS Number
96-98-0
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00007174
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H320 Causes eye irritation; H332 Harmful if inhaled.
DOT Name
Not D.O.T.-Regulated
Precautions
P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; 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.

Chemical Information

4-Methyl-3-nitrobenzoic acid

Prismatic crystals or off-white powder. (NTP, 1992)

CAS Number96-98-0
PubChem CID7319
IUPAC Name4-methyl-3-nitrobenzoic acid
Molecular FormulaC8H7NO4
Molecular Weight181.15
XLogP1.9
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity223
SMILES
CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey
BBEWSMNRCUXQRF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-3-nitrobenzoic acid
CAS: 96-98-0
CID: 7319
Formula: C8H7NO4
MW: 181.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.15
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass181.03750770
Monoisotopic Mass181.03750770
Topological Polar Surface Area83.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity223
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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