3D Mol Similar

3-Methylanthranilic acid

Iupac Name：2-amino-3-methylbenzoic acid

CAS No.: 4389-45-1

Molecular Weight：151.165

Modify Date.: 2022-11-29 13:10

Introduction:

pink to grey-brown crystalline powder

2-Amino-3-methylbenzoate is an aminobenzoic acid.

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1. Names and Identifiers

1.1 Name: 3-Methylanthranilic acid
1.2 Synonyms: 2-AMINO-3-METHYLBENZOIC ACID 2-Amino-3-Methylbenzoic acid 3-Methyl-2-Aminobenzoic acid 2-AMINO-M-TOLUIC ACID 3-Methyl-2-aminobenzoic 3-Methyl-2-aminobenzoic acid 3-Methylanthranilic Acid Amino-M-ToluicAcid(Cooh=1) Benzoic acid, 2-amino-3-methyl- Benzoic acid, 2-amino-3-methyl- (9CI) m-Toluic acid, 2-amino- NSC 16049

1.3 CAS No.: 4389-45-1

1.4 CID: 78101

1.5 EINECS(EC#): 224-505-2

1.6 Molecular Formula: C8H9NO2 (isomer)

1.7 Inchi: InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

1.8 InChkey: WNAJXPYVTFYEST-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=C(C(=CC=C1)C(=O)O)N

1.10 Isomers Smiles: CC1=C(C(=CC=C1)C(=O)O)N

2. Properties

2.1 Density: 1.254

2.1 Melting point: 173-177℃

2.1 Boiling point: 315.1°Cat760mmHg

2.1 Refractive index: 1.618

2.1 Flash Point: 144.4°C

2.1 Precise Quality: 151.06300

2.1 PSA: 63.32000

2.1 logP: 1.85660

2.1 Appearance: Pink to gray-brown Crystalline Powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: pink to grey-brown crystalline powder 3-Methylanthranilic acidSupplier

2.4 Color/Form: Powder

2.5 pKa: 5.01±0.10(Predicted)

2.6 Water Solubility: Very soluble

2.7 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.8 StorageTemp: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 30 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (83.33%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (23.33%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (23.33%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (16.67%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501

4. Safety and Handling

4.1 Symbol: GHS07;

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H302

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

4.1 WGK Germany: 3

4.1 Safety: Safety Information about 3-Methylanthranilic acid (CAS NO.4389-45-1):
Hazard Codes:?Xn,Xi
Risk Statements: 22-36/37/38
R22: Harmful if swallowed.?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25-36-26
S24/25: Avoid contact with skin and eyes.?
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
F: 10
Hazard Note: Irritant
HazardClass: IRRITANT

4.2 Specification: General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.
Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage: Store in a cool, dry place. Keep container closed when not in use.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in DMSO-d6

13C NMR : Predict

1H NMR : 90 MHz in DMSO-d6

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

4389-45-1Total: 23 Synthesis Route

95-53-4 120 Suppliers

4389-45-1 213 Suppliers

Literatures:
Zhao, Yu; Xiong, Li-Xia; Xu, Li-Ping; Wang, Hongxue; Xu, Han; Li, Hua-Bin; Tong, Jun; Li, Zheng-Ming Research on Chemical Intermediates, 2013 , vol. 39, # 7 p. 3071 - 3088
Yield: null

99-04-7 190 Suppliers

4389-45-1 213 Suppliers

Literatures:
Kanoh, Shigeyoshi; Muramoto, Hiroki; Kobayashi, Natsumi; Motoi, Masatoshi; Suda, Hiroshi Bulletin of the Chemical Society of Japan, 1987 , vol. 60, # 10 p. 3659 - 3662
Yield: null

620-22-4 69 Suppliers

4389-45-1 213 Suppliers

Literatures:
Findeklee Chemische Berichte, 1905 , vol. 38, p. 3555
Yield: null

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8. Precursor and Product

precursor:

1127-59-9

64-17-5

99-04-7

1132-03-2

1446522-57-1

5437-38-7

1446522-63-9

1885-77-4

67-56-1

859770-30-2

95-53-4

620-22-4

857203-66-8

83325-79-5

71-36-3

50424-93-6

582319-05-9

78877-00-6

60310-07-8

View all

product :

19181-54-5

20776-67-4

79101-83-0

22223-49-0

63345-58-4

58421-80-0

49769-78-0

15068-35-6

39576-83-5

343272-28-6

84902-24-9

66176-17-8

13363-59-2

3594-91-0

88915-00-8

1608-48-6

108078-14-4

108857-24-5

206548-13-2

77149-11-2

7557-03-1

67449-23-4

92138-15-3

1885-32-1

95541-19-8

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9. Other Information

9.0 Mesh Entry Terms: 2-amino-3-methylbenzoic acid

10. Computational chemical data

Molecular Weight: 151.165g/mol
Molecular Formula: C₈H₉NO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 151.063328530
Monoisotopic Mass: 151.063328530
Complexity: 158
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 63.3
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADAiBmAAyyIBAAgCIAiTSSACCAAAkAAAIiAEATMgIJjqAlZGAcYBmwAEI2ceYyGCOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

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