HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

Benzoic anhydride

HCID 7167
New noteNew reactionRequest quotes
Print preview

Completing data — refresh the page later to see the latest

Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
93-97-0
Standard SMILES
O=C(OC(=O)c1ccccc1)c1ccccc1
InChIKey
CHIHQLCVLOXUJW-UHFFFAOYSA-N
Molecular formula
C14H10O3
Average molar mass
226.23 g/mol
Monoisotopic mass
226.06299418

Overview

Benzoic anhydride is an acyclic carboxylic anhydride. It is functionally related to a benzoic acid.

Names & identifiers

Preferred name
Benzoic anhydride
IUPAC
benzoyl benzoate
English name
Benzoic anhydride
Molecular formula
C14H10O3
Molecular weight
226.23

Names & synonyms

BENZOIC ANHYDRIDE93-97-0Benzoyl benzoateBenzoyl anhydrideBenzoic acid, anhydrideBenzoylbenzoate9K7X34FOV2DTXSID1029122CHEBI:38815NSC-37116DTXCID509122RefChem:118511
Show more names
BENZOYL OXIDEBENZOINEBanzoyl benzoateBenzoic anhydrid
202-291-1benzoic acid anhydridephenylcarbonyl benzoateMFCD00003073Phenyl anhydrideBenzoesaeureanhydridBenzoic acid, 1,1'-anhydride(PhCO)2O

Database identifiers

CAS
93-97-0
PubChem CID
7167
DTXSID
DTXSID1029122
ChEMBL
CHEMBL3185530
ChEBI
CHEBI:38815
UNII
9K7X34FOV2
EC Number
202-291-1
Nikkaji
J4.689B

Properties

Computed structural propertiesFilling in

XLogP
3.2
Topological polar surface area
43.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
17
Formal charge
0
Complexity
245

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Acid Anhydrides, Other
SpringerMaterials PropertiesBoiling point
Exact Mass226.062994177 Da
Molecular Weight226.23 g/mol
Monoisotopic Mass226.062994177 Da
Physical DescriptionSolid; [Merck Index] White crystalline powder; Odorless; [Alfa Aesar MSDS]
Compound Is CanonicalizedYes

Physicochemical properties

Melting point
38 · 38-42 °C(lit.)
Boiling point
360 °C · 360 °C
Density
1.199 g/mL · 1.199 g/mL at 25 °C(lit.)

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 42.7% (41 of 96) of reports.

Danger

H315 (57.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 96 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Benzoic acid, anhydride

Status: Active Update: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24998

Benzoic acid, anhydride: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryReacts with water; A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (57.3%)

Safety data

F
10-21
PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
hs_code
29163900
risk_code
37/38-41-36/37/38
Signal word
Danger
Symbol(GHS)
GHS05,GHS08

Chemistry & industry

Uses & manufacturing

UsesUsed to make pharmaceuticals, dyes, and intermediates; [Merck Index]
General Manufacturing InformationBenzoic acid, 1,1'-anhydride: ACTIVE
Applications · 4 items

UsesBenzoic anhydride is used as a benzoylating agent in the manufacture of pharmaceuticals, dyes and intermediates. It serves as an arylation agent in the Heck reaction. It is also used to get benzoic acid through dehydration. Further, it is used to prepare furan-2-yl-phenyl-methanone, which is similar to Friedel-Crafts acylation reaction. In addition to this, it is used for the synthesis of carboxylic esters and lactones.

UsesBenzoic Anhydride is the more active analogue of benzoic acid formed via dehydration. Benzoic Anhydride is used in the synthesis of a wide range of organic compounds including some dyes. Benzoic Anhyd ride is also used as an arylation agent in the Heck reaction.

UsesIn organic syntheses, as benzoylating agent in the manufacture of pharmaceuticals, dyes, and intermediates.

General DescriptionBenzoic anhydride undergoes Friedel-Crafts acylation reaction with benzene over various ion-exchanged heteropoly acids to yield benzophenone.

Preparation methods · 1 item

PreparationTo a flask containing 14.0 gm (0.1 mole) of benzoyl chloride and equipped with a stirrer is added 40 ml of dry dioxane and it is cooled to 5°C.Then 10 ml (0.1 mole) of dry pyridine is rapidly added at 5-10°C followed by 1.0 ml (0.056 mole) of water. After stirring for 10-15 min at 0-5°C, the reaction mixture is then poured into a mixture of 75 ml of cone, hydrochloric acid, 75 gm of cracked ice, and 350 ml of water. The product is filtered, washed first for 1 min with a cold 5% solution of sodium bicarbonate and then with water. The product is dried to afford 11.0 gm (97%), m.p. 43°C (recrystallized from a mixture of ether-petroleum ether).

Related reactions

55 records
New reaction record
HRID 3031 reaction equation
HRID 3031As reactantuspto-grants-1998_03
HRID 5620 reaction equation
HRID 5620As reactantuspto-grants-1993_09
HRID 5625 reaction equation
HRID 5625As reactantuspto-grants-1993_09
HRID 5871 reaction equation
HRID 5871As reactantuspto-grants-1993_09
HRID 33104 reaction equation
HRID 33104As reactantuspto-grants-2008_09
HRID 43301 reaction equation
HRID 43301As reactantuspto-grants-2013_09
HRID 86631 reaction equation
HRID 86631As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 100435 reaction equation
HRID 100435As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Page 1 of 7

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes
refractive index
15 · nD15 1.57665
Flash point
230 °F · >230 °F
storage temp.
2 · Inert atmosphere,2-8°C
solubility
0.01 g/l · 0.01g/l (experimental)
form
Crystals or Crystalline Powder
color
White to almost white
Water Solubility
0.01 g/L · 0.01 g/L
Sensitive
Moisture Sensitive
Merck
14 · 14,1092
BRN
516726 · 516726
Henry's Law Constant
7 · 7.0×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI
1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H
InChIKey
CHIHQLCVLOXUJW-UHFFFAOYSA-N
SMILES
O=C(OC(=O)c1ccccc1)c2ccccc2
CAS DataBase Reference
93 · 93-97-0(CAS DataBase Reference)
EWG's Food Scores
1 · 1
FDA UNII
9 K7X34FOV2 · 9K7X34FOV2
NIST Chemistry Reference
Benzoic acid, anhydride(93-97-0)
EPA Substance Registry System
Benzoic anhydride (93-97-0)
UNSPSC Code
12352100 · 12352100
NACRES
22 · NA.22
Symbol(GHS)
5 · GHS05,GHS08
Signal word
Danger
Hazard statements
315 · H315-H318-H372
Precautionary statements
260 · P260-P264-P280-P302+P352-P305+P351+P338-P314
target organs
Lungs
PPE
95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes
Xi
Risk Statements
37 · 37/38-41-36/37/38
Safety Statements
26 · 26-39-37/39
WGK Germany
3 · 3
F
10 · 10-21
TSCA
TSCA listed
HS Code
29163900 · 29163900
Storage Class
6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications
1 Skin · Eye Dam. 1Skin Irrit. 2STOT RE 1 Inhalation
REACH Registrations
Active
hazard_code
Xi
safety_code
26-39-37/39
Storage Class
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs
Lungs
Hazard statements
H315-H318-H372
REACH Registrations
Active
Hazard Classifications
Eye Dam. 1Skin Irrit. 2STOT RE 1 Inhalation
Precautionary statements
P260-P264-P280-P302+P352-P305+P351+P338-P314

Upstream & downstream products

Upstream raw materials

Syrup, NFbenzoyl acetateBENZOYL BROMIDE

Downstream products

N4-Benzoylcytosine3-METHYL-5-PHENYL-4-ISOXAZOLECARBOXYLIC ACIDThiobenzoic acid10-chloro-5,10-dihydrophenarsazineN4-BenzoylcytidinePROPARGYL BENZOATE 987,8-Dihydroxyflavone1-(2-HYDROXYPHENYL)-3-PHENYL-1,3-PROPANEDIONE4-Fluorobenzophenone5'-O-(4,4'-DIMETHOXYTRITYL)-N4-BENZOYL-5-METHYL-2'-DEOXYCYTIDINEbenzoylazide3,7-DIHYDROXYFLAVONEISOVALERIC ANHYDRIDE

Additional notes

DefinitionChEBI: Benzoic anhydride is an acyclic carboxylic anhydride. It is functionally related to a benzoic acid.