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Home> Encyclopedia > Hot Product Listed 2   > 2-Iodobenzoic acid
88-67-5 structure

2-Iodobenzoic acid

CAS No.:88-67-5
EINECS(EC#): 201-850-7
Molecular Weight:248.01787
Molecular Formula:C7H5IO2 (isomer)
Names and Identifiers
Synonyms

ACID O-IODOBENZOIC

Inchi
InChI=1/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
InChkey
CJNZAXGUTKBIHP-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C(=C1)C(=O)O)I
Properties
Appearance
white to off-white crystals
Density
2.25
Melting Point
160-164℃
Boiling Point
313.9 °C at 760 mmHg
Flash Point
313.9 °C at 760 mmHg
Solubility
sparingly soluble in water
Stability
Stable. Incompatible with strong oxidizing agents, strong bases.
HS Code
29163900
Storage temp
Store in a cool, dry place. Keep container closed when not in use.
Safety and Handling
Hazard Codes
Xn
Risk Statements
R22
Safety Statements
S22;S24/25
Sensitive
Light Sensitive
Transport
OTH
Specification

The IUPAC name?of this product is?2-iodobenzoic acid. With the?CAS registry number 88-67-5, it is also named as?4-27-00-07537 (Beilstein Handbook Reference);?AI3-01811;?BRN 1861406;?Kyselina o-jodbenzoova;?NSC 3772;?USAF EK-572;?2-(Iodo-(125)I)-benzoic acid;?Benzoic acid, 2-iodo-.?The product's categories are?aromatic carboxylic acids, amides, anilides, anhydrides & salts, benzoic acid, organic acids, API intermediates and carbonyl compounds.

The 2-Iodobenzoic acid is white crystal powder?which is soluble in alcohol and ether, and sparingly soluble?in water. It is stable and?incompatible with strong oxidizing agents, strong bases.?This product is ssed in organic synthesis or as analytical reagent.?2-Iodobenzoic acid should be preserve at a dry and dark well-ventilated place. And?keep away from wet, fire and sunshine. To avoid decomposing, when opening the bag, keep away from any warm object.

The 2-Iodobenzoic acid is harmful by inhalation, in contact with skin and if swallowed.?It is irritating to eyes, respiratory system and skin.?So people should not breathe dust and avoid contact with skin and eyes.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing and?eye / face protection.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.36; (4)ACD/LogD (pH 7.4): -0.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.07; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.665; (13)Molar Refractivity: 46.08 cm3; (14)Molar Volume: 124 cm3; (15)Polarizability: 18.27×10-24 cm3; (16)Surface Tension: 59.8 dyne/cm; (17)Enthalpy of Vaporization: 58.59 kJ/mol; (18)Vapour Pressure: 0.000205 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 247.933422; (21)MonoIsotopic Mass: 247.933422; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 10.

People can use the following data to convert to the molecule structure.?SMILES: O=C(O)c1ccccc1I;?InChI: InChI=1/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10); InChIKey: CJNZAXGUTKBIHP-UHFFFAOYAT. 2-Iodobenzoic acid has many suppliers, such as Chemik Co., Ltd.,?Beijing Sinowall Science & Technology Co., Ltd. and BenzChem Co., Ltd..

The following is the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg) ? National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 1500mg/kg (1500mg/kg) ? Pharmazie. Vol. 12, Pg. 415, 1957.
?

Report

The IUPAC name?of this product is?2-iodobenzoic acid. With the?CAS registry number 88-67-5, it is also named as?4-27-00-07537 (Beilstein Handbook Reference);?AI3-01811;?BRN 1861406;?Kyselina o-jodbenzoova;?NSC 3772;?USAF EK-572;?2-(Iodo-(125)I)-benzoic acid;?Benzoic acid, 2-iodo-.?The product's categories are?aromatic carboxylic acids, amides, anilides, anhydrides & salts, benzoic acid, organic acids, API intermediates and carbonyl compounds.

The 2-Iodobenzoic acid is white crystal powder?which is soluble in alcohol and ether, and sparingly soluble?in water. It is stable and?incompatible with strong oxidizing agents, strong bases.?This product is ssed in organic synthesis or as analytical reagent.?2-Iodobenzoic acid should be preserve at a dry and dark well-ventilated place. And?keep away from wet, fire and sunshine. To avoid decomposing, when opening the bag, keep away from any warm object.

The 2-Iodobenzoic acid is harmful by inhalation, in contact with skin and if swallowed.?It is irritating to eyes, respiratory system and skin.?So people should not breathe dust and avoid contact with skin and eyes.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing and?eye / face protection.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.36; (4)ACD/LogD (pH 7.4): -0.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.07; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.665; (13)Molar Refractivity: 46.08 cm3; (14)Molar Volume: 124 cm3; (15)Polarizability: 18.27×10-24 cm3; (16)Surface Tension: 59.8 dyne/cm; (17)Enthalpy of Vaporization: 58.59 kJ/mol; (18)Vapour Pressure: 0.000205 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 247.933422; (21)MonoIsotopic Mass: 247.933422; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 10.

People can use the following data to convert to the molecule structure.?SMILES: O=C(O)c1ccccc1I;?InChI: InChI=1/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10); InChIKey: CJNZAXGUTKBIHP-UHFFFAOYAT. 2-Iodobenzoic acid has many suppliers, such as Chemik Co., Ltd.,?Beijing Sinowall Science & Technology Co., Ltd. and BenzChem Co., Ltd..

The following is the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg) ? National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 1500mg/kg (1500mg/kg) ? Pharmazie. Vol. 12, Pg. 415, 1957.
?

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

Precursor and Product
Computational chemical data
  • Molecular Weight:248.01787g/mol
  • Molecular Formula:C7H5IO2
  • XLogP3-AA:2.4
  • Exact Mass:247.933422
  • Monoisotopic Mass:247.933422
  • Complexity:136
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:10
  • 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
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Recommended Suppliers
  • Tel:+86-311-85355123
  • Fax:+86-311-85355123
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-311-66561638
  • Fax:86-311-66561638
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-25-83697070
  • Fax:86-25-83453275
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-571-86960370
  • Fax:86-571-86940780
  • Tel:86-371-86658258
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