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Calmagite

CAT: 0286-C02020-02Size: 25 gDry Ice: NoHazardous: No
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CAT#:0286-C02020-02Size:25 g
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CAS Number
3147-14-6
Synonyms
3-Hydroxy-4- (2-hydroxy-5-methylphenylazo) -1-naphthalenesulfonic acid; 1- (1-Hydroxy-4-methyl-2-phenylazo) -2-naphthol-4-sulfonic acid
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00011656
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; 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

3-Hydroxy-4-(6-hydroxy-m-tolylazo)naphthalene-1-sulphonic acid

See also: Calmagite (annotation moved to).

CAS Number3147-14-6
PubChem CID2530
IUPAC Name3-hydroxy-4-[(2-hydroxy-5-methylphenyl)diazenyl]naphthalene-1-sulfonic acid
Molecular FormulaC17H14N2O5S
Molecular Weight358.4
XLogP3.4
Topological Polar Surface Area128
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity590
SMILES
CC1=CC(=C(C=C1)O)N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)O
InChI
InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)
InChIKey
VBRNLOQCBCPPHL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxy-4-(6-hydroxy-m-tolylazo)naphthalene-1-sulphonic acid
CAS: 3147-14-6
CID: 2530
Formula: C17H14N2O5S
MW: 358.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.4
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass358.06234272
Monoisotopic Mass358.06234272
Topological Polar Surface Area128 Ų
Heavy Atom Count25
Formal Charge0
Complexity590
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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